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364732-86-5 molecular structure
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{14-[bis(4-methoxyphenyl)phosphanyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaen-5-yl}bis(4-methoxyphenyl)phosphane

ChemBase ID: 297354
Molecular Formular: C44H42O4P2
Molecular Mass: 696.749402
Monoisotopic Mass: 696.25583308
SMILES and InChIs

SMILES:
c1cc(ccc1OC)P(c1cc2ccc1CCc1ccc(c(c1)P(c1ccc(cc1)OC)c1ccc(cc1)OC)CC2)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)P(c1cc2CCc3ccc(CCc1cc2)cc3P(c1ccc(cc1)OC)c1ccc(cc1)OC)c1ccc(cc1)OC
InChI:
InChI=1S/C44H42O4P2/c1-45-35-13-21-39(22-14-35)49(40-23-15-36(46-2)16-24-40)43-29-31-5-9-33(43)11-7-32-6-10-34(12-8-31)44(30-32)50(41-25-17-37(47-3)18-26-41)42-27-19-38(48-4)20-28-42/h5-6,9-10,13-30H,7-8,11-12H2,1-4H3
InChIKey:
JALREJYREHTOKW-UHFFFAOYSA-N

Cite this record

CBID:297354 http://www.chembase.cn/molecule-297354.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{14-[bis(4-methoxyphenyl)phosphanyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaen-5-yl}bis(4-methoxyphenyl)phosphane
IUPAC Traditional name
{14-[bis(4-methoxyphenyl)phosphanyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaen-5-yl}bis(4-methoxyphenyl)phosphane
Synonyms
(S)-4,12-Bis[di(4-methoxyphenyl)phosphino][2.2]paracyclophane
(S)-An-Phanephos
(R)-4,12-Bis[di(4-methoxyphenyl)phosphino][2.2]paracyclophane
(R)-An-Phanephos
CAS Number
364732-86-5
MDL Number
MFCD16294982
PubChem SID
180682885
PubChem CID
59762669

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 59762669 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 10.0632  LogD (pH = 7.4) 10.0632 
Log P 10.0632  Molar Refractivity 205.659 cm3
Polarizability 80.16475 Å3 Polar Surface Area 36.92 Å2
Rotatable Bonds 10  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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