[(12-diphenylphosphoryl-5,8-dimethylidenedodec-6-ynyl)-phenylphosphoryl]benzene

C38H40O2P2 — CID 102002556

IUPAC[(12-diphenylphosphoryl-5,8-dimethylidenedodec-6-ynyl)-phenylphosphoryl]benzene
SMILESC=C(C#CC(=C)CCCCP(=O)(c1ccccc1)c1ccccc1)CCCCP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H40O2P2/c1-33(19-15-17-31-41(39,35-21-7-3-8-22-35)36-23-9-4-10-24-36)29-30-34(2)20-16-18-32-42(40,37-25-11-5-12-26-37)38-27-13-6-14-28-38/h3-14,21-28H,1-2,15-20,31-32H2
InChIKeyQDNPBBXODJMRBO-UHFFFAOYSA-N
MW590.68 g/mol
LogP8.47
Rot. Bonds14

About [(12-diphenylphosphoryl-5,8-dimethylidenedodec-6-ynyl)-phenylphosphoryl]benzene

[(12-diphenylphosphoryl-5,8-dimethylidenedodec-6-ynyl)-phenylphosphoryl]benzene (PubChem CID 102002556) has the molecular formula C38H40O2P2 and a molecular weight of 590.68 g/mol. Its IUPAC name is [(12-diphenylphosphoryl-5,8-dimethylidenedodec-6-ynyl)-phenylphosphoryl]benzene.

Molecular Properties

Compound Name[(12-diphenylphosphoryl-5,8-dimethylidenedodec-6-ynyl)-phenylphosphoryl]benzene
PubChem CID102002556
Molecular FormulaC38H40O2P2
Molecular Weight590.68 g/mol
Exact Mass590.25
IUPAC Name[(12-diphenylphosphoryl-5,8-dimethylidenedodec-6-ynyl)-phenylphosphoryl]benzene
SMILESC=C(C#CC(=C)CCCCP(=O)(c1ccccc1)c1ccccc1)CCCCP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H40O2P2/c1-33(19-15-17-31-41(39,35-21-7-3-8-22-35)36-23-9-4-10-24-36)29-30-34(2)20-16-18-32-42(40,37-25-11-5-12-26-37)38-27-13-6-14-28-38/h3-14,21-28H,1-2,15-20,31-32H2
InChIKeyQDNPBBXODJMRBO-UHFFFAOYSA-N
XLogP8.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-deuterio-4-diphenylphosphorylbutan-1-ol
CID 11460046
[6-methoxyhexyl(phenyl)phosphoryl]benzene
CID 141463056
5-bis[4-(trifluoromethyl)phenyl]phosphoryl-1-phenylpentan-1-one
CID 171475341
4,9,14,19,24,26,28,30,32,34-decakis(6-diphenylphosphorylhexoxy)hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene
CID 102143987
[diphenylphosphorylmethyl(phenyl)phosphoryl]benzene;terbium(3+)
CID 170659309
1-[4-[butyl(phenyl)phosphoryl]phenyl]ethanone
CID 13301418
1-[butyl(phenyl)phosphoryl]-4-chlorobenzene
CID 134968040
1,6-bis(diphenylphosphoryl)hexane-1,6-dione
CID 58792595
4-[methyl(phenyl)phosphoryl]butan-1-ol
CID 541481
2-diphenylphosphorylethyl-hydroxy-diphenylphosphanium
CID 139127496
2-diphenylphosphorylethyl(ethoxy)phosphinic acid
CID 102209255
1-diphenylphosphoryl-4-methylpentan-3-ol
CID 11312690

Frequently Asked Questions

What is the IUPAC name of [(12-diphenylphosphoryl-5,8-dimethylidenedodec-6-ynyl)-phenylphosphoryl]benzene?
The IUPAC name of [(12-diphenylphosphoryl-5,8-dimethylidenedodec-6-ynyl)-phenylphosphoryl]benzene (CID 102002556) is [(12-diphenylphosphoryl-5,8-dimethylidenedodec-6-ynyl)-phenylphosphoryl]benzene.
What is the SMILES notation for [(12-diphenylphosphoryl-5,8-dimethylidenedodec-6-ynyl)-phenylphosphoryl]benzene?
The canonical SMILES for [(12-diphenylphosphoryl-5,8-dimethylidenedodec-6-ynyl)-phenylphosphoryl]benzene is C=C(C#CC(=C)CCCCP(=O)(c1ccccc1)c1ccccc1)CCCCP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(12-diphenylphosphoryl-5,8-dimethylidenedodec-6-ynyl)-phenylphosphoryl]benzene?
The InChIKey is QDNPBBXODJMRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40O2P2/c1-33(19-15-17-31-41(39,35-21-7-3-8-22-35)36-23-9-4-10-24-36)29-30-34(2)20-16-18-32-42(40,37-25-11-5-12-26-37)38-27-13-6-14-28-38/h3-14,21-28H,1-2,15-20,31-32H2.
What are the key properties of [(12-diphenylphosphoryl-5,8-dimethylidenedodec-6-ynyl)-phenylphosphoryl]benzene?
[(12-diphenylphosphoryl-5,8-dimethylidenedodec-6-ynyl)-phenylphosphoryl]benzene has a molecular weight of 590.68 g/mol, XLogP of 8.47, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(12-diphenylphosphoryl-5,8-dimethylidenedodec-6-ynyl)-phenylphosphoryl]benzene is sourced from PubChem (CID 102002556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).