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352310-87-3 molecular structure
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13-{[5-({12,14-dimethyl-13-oxo-12,14-diaza-13λ5-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}(methyl)amino)pentyl](methyl)amino}-12,14-dimethyl-12,14-diaza-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaen-13-one

ChemBase ID: 142849
Molecular Formular: C51H52N6O2P2
Molecular Mass: 842.945102
Monoisotopic Mass: 842.36269819
SMILES and InChIs

SMILES:
CN1c2ccc3ccccc3c2c2c3ccccc3ccc2N(P1(=O)N(C)CCCCCN(C)P1(=O)N(c2ccc3ccccc3c2c2c3ccccc3ccc2N1C)C)C
Canonical SMILES:
CN(P1(=O)N(C)c2ccc3c(c2c2c(N1C)ccc1c2cccc1)cccc3)CCCCCN(P1(=O)N(C)c2ccc3c(c2c2c(N1C)ccc1c2cccc1)cccc3)C
InChI:
InChI=1S/C51H52N6O2P2/c1-52(60(58)54(3)44-30-26-36-18-8-12-22-40(36)48(44)49-41-23-13-9-19-37(41)27-31-45(49)55(60)4)34-16-7-17-35-53(2)61(59)56(5)46-32-28-38-20-10-14-24-42(38)50(46)51-43-25-15-11-21-39(43)29-33-47(51)57(61)6/h8-15,18-33H,7,16-17,34-35H2,1-6H3
InChIKey:
HTIRTTKKZTYOST-UHFFFAOYSA-N

Cite this record

CBID:142849 http://www.chembase.cn/molecule-142849.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
13-{[5-({12,14-dimethyl-13-oxo-12,14-diaza-13λ5-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}(methyl)amino)pentyl](methyl)amino}-12,14-dimethyl-12,14-diaza-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaen-13-one
IUPAC Traditional name
13-{[5-({12,14-dimethyl-13-oxo-12,14-diaza-13λ5-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}(methyl)amino)pentyl](methyl)amino}-12,14-dimethyl-12,14-diaza-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaen-13-one
Synonyms
N,N′-Bis[(11bR)-3,5-dihydro-3,5-dimethyl-4-oxido-4H-dinaphtho[2,1-d:1′,2′-f][1,3,2]diazaphosphepin-4-yl]-N,N′-dimethyl-1,5-pentanediamine
N,N′-双[(11bR)-3,5-二氢-3,5-二甲基-4-环氧-4H-二萘并[2,1-d:1′,2′-f][1,3,2]二氮杂磷杂庚英-4-基]-N,N′-二甲基-1,5-戊二胺
CAS Number
352310-87-3
MDL Number
MFCD16621438
PubChem SID
162237075
PubChem CID
11491380

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
715549 external link Add to cart Please log in.
Data Source Data ID
PubChem 11491380 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.982699  LogD (pH = 7.4) 7.982715 
Log P 7.9827156  Molar Refractivity 252.4862 cm3
Polarizability 105.170616 Å3 Polar Surface Area 53.58 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
139-146 °C expand Show data source
Optical Rotation
[α]22/D -320°, c = 0.5 in methanol expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
Impurities
≤20 wt. % benzene expand Show data source
Empirical Formula (Hill Notation)
C51H52N6O2P2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 715549 external link
Packaging
100 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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