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791630-00-7 molecular structure
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bis(2-{13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-13-yl}ethyl)amine

ChemBase ID: 140207
Molecular Formular: C48H41NP2
Molecular Mass: 693.793362
Monoisotopic Mass: 693.27142358
SMILES and InChIs

SMILES:
c1ccc2c(c1)ccc1c2c2c(ccc3c2cccc3)CP(C1)CCNCCP1Cc2ccc3ccccc3c2c2c(ccc3c2cccc3)C1
Canonical SMILES:
N(CCP1Cc2ccc3c(c2c2c(C1)ccc1c2cccc1)cccc3)CCP1Cc2ccc3c(c2c2c(C1)ccc1c2cccc1)cccc3
InChI:
InChI=1S/C48H41NP2/c1-5-13-41-33(9-1)17-21-37-29-50(30-38-22-18-34-10-2-6-14-42(34)46(38)45(37)41)27-25-49-26-28-51-31-39-23-19-35-11-3-7-15-43(35)47(39)48-40(32-51)24-20-36-12-4-8-16-44(36)48/h1-24,49H,25-32H2
InChIKey:
VMLOJVKKOABMEO-UHFFFAOYSA-N

Cite this record

CBID:140207 http://www.chembase.cn/molecule-140207.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(2-{13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-13-yl}ethyl)amine
(2-{13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaen-13-yl}ethyl)(2-{13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-13-yl}ethyl)amine
IUPAC Traditional name
bis(2-{13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-13-yl}ethyl)amine
(2-{13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaen-13-yl}ethyl)(2-{13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-13-yl}ethyl)amine
Synonyms
Bis(2-[(11bS)-3H-binaphtho[2,1-c:1',2'-e]phosphepin-4(5H)-yl]ethyl)amine
Bis(2-[(11bR)-3H-binaphtho[2,1-c:1',2'-e]phosphepin-4(5H)-yl]ethyl)amine
Bis(R-2-(4,5-dihydro-3H-binaphtho[1,2-c;2’,1’-e]-phosphepino)ethyl)amine
2,2′-Bis[(R-1,1′-binaphthyl-2,2′-dimethyl)phosphino]diethylamine
Bis(S-2-(4,5-dihydro-3H-binaphtho[1,2-c;2′,1′-e]-phosphepino)ethyl)amine
2,2′-Bis[(S-1,1′-binaphthyl-2,2′-dimethyl)phosphino]diethylamine
双(R-2-(4,5-二氢-3H-联萘并[1,2-c;2',1'-e]-磷杂庚英并)乙基)胺
2,2′-双[(R-1,1′-联萘-2,2′-二甲基)膦基]二乙胺
双(S-2-(4,5-二氢-3H-联萘并[1,2-c;2′,1′-e]-磷杂庚英并)乙基)胺
2,2′-双[(S-1,1′-联萘-2,2′-二甲基)膦基]二乙胺
CAS Number
791630-00-7
851870-89-8
MDL Number
MFCD09750438
PubChem SID
24884705
24884706
162234451
PubChem CID
11216155

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11216155 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.465722  LogD (pH = 7.4) 7.9182425 
Log P 11.0161  Molar Refractivity 227.081 cm3
Polarizability 92.93342 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
230-236 °C expand Show data source
Optical Rotation
[α]22/D -62°, c = 1 in chloroform expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-36 expand Show data source
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
97+% expand Show data source
Empirical Formula (Hill Notation)
C48H41NP2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 665010 external link
Packaging
250 mg in glass bottle
Legal Information
Sold under license from Kanata Chemical Technologies Inc. for research purposes only.
Sigma Aldrich - 665002 external link
Packaging
250 mg in glass bottle
Legal Information
Sold under license from Kanata Chemical Technologies Inc. for research purposes only.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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