[(1Z,3Z)-1,4-bis(diphenylphosphoryl)deca-1,3-dienyl]benzene

C40H40O2P2 — CID 101396585

IUPAC[(1Z,3Z)-1,4-bis(diphenylphosphoryl)deca-1,3-dienyl]benzene
SMILESCCCCCC/C(=C/C=C(/c1ccccc1)P(=O)(c1ccccc1)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H40O2P2/c1-2-3-4-12-31-39(43(41,35-23-13-6-14-24-35)36-25-15-7-16-26-36)32-33-40(34-21-10-5-11-22-34)44(42,37-27-17-8-18-28-37)38-29-19-9-20-30-38/h5-11,13-30,32-33H,2-4,12,31H2,1H3/b39-32-,40-33-
InChIKeyCCJIHHWPAGHDIN-BTSNXRIWSA-N
MW614.71 g/mol
LogP9.91
Rot. Bonds13

About [(1Z,3Z)-1,4-bis(diphenylphosphoryl)deca-1,3-dienyl]benzene

[(1Z,3Z)-1,4-bis(diphenylphosphoryl)deca-1,3-dienyl]benzene (PubChem CID 101396585) has the molecular formula C40H40O2P2 and a molecular weight of 614.71 g/mol. Its IUPAC name is [(1Z,3Z)-1,4-bis(diphenylphosphoryl)deca-1,3-dienyl]benzene.

Molecular Properties

Compound Name[(1Z,3Z)-1,4-bis(diphenylphosphoryl)deca-1,3-dienyl]benzene
PubChem CID101396585
Molecular FormulaC40H40O2P2
Molecular Weight614.71 g/mol
Exact Mass614.25
IUPAC Name[(1Z,3Z)-1,4-bis(diphenylphosphoryl)deca-1,3-dienyl]benzene
SMILESCCCCCC/C(=C/C=C(/c1ccccc1)P(=O)(c1ccccc1)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H40O2P2/c1-2-3-4-12-31-39(43(41,35-23-13-6-14-24-35)36-25-15-7-16-26-36)32-33-40(34-21-10-5-11-22-34)44(42,37-27-17-8-18-28-37)38-29-19-9-20-30-38/h5-11,13-30,32-33H,2-4,12,31H2,1H3/b39-32-,40-33-
InChIKeyCCJIHHWPAGHDIN-BTSNXRIWSA-N
XLogP9.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.71
LogP ≤ 59.91
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-1-diphenylphosphoryl-2-phenylselanylethenyl]-4-pentylbenzene
CID 25228624
1-phenylheptadecan-1-one
CID 577626
8-phenyltetradec-7-en-7-ylbenzene
CID 141438246
N'-octanoylbenzohydrazide
CID 4227469
N'-heptanoylbenzohydrazide
CID 4218130
N'-nonanoylbenzohydrazide
CID 5163159
N-[4-(heptanoylamino)phenyl]benzamide
CID 54789055
(Z)-3-methyl-2-phenylundec-2-enoic acid
CID 152642360
N,N-dibutyl-1-diphenylphosphorylformamide
CID 15461320
(2-methyl-1-phenylhept-1-enyl)benzene
CID 173231724
benzoic acid;octan-2-one
CID 174815510
N-oct-2-en-3-ylbenzamide
CID 69089961

Frequently Asked Questions

What is the IUPAC name of [(1Z,3Z)-1,4-bis(diphenylphosphoryl)deca-1,3-dienyl]benzene?
The IUPAC name of [(1Z,3Z)-1,4-bis(diphenylphosphoryl)deca-1,3-dienyl]benzene (CID 101396585) is [(1Z,3Z)-1,4-bis(diphenylphosphoryl)deca-1,3-dienyl]benzene.
What is the SMILES notation for [(1Z,3Z)-1,4-bis(diphenylphosphoryl)deca-1,3-dienyl]benzene?
The canonical SMILES for [(1Z,3Z)-1,4-bis(diphenylphosphoryl)deca-1,3-dienyl]benzene is CCCCCC/C(=C/C=C(/c1ccccc1)P(=O)(c1ccccc1)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1Z,3Z)-1,4-bis(diphenylphosphoryl)deca-1,3-dienyl]benzene?
The InChIKey is CCJIHHWPAGHDIN-BTSNXRIWSA-N. The full InChI is InChI=1S/C40H40O2P2/c1-2-3-4-12-31-39(43(41,35-23-13-6-14-24-35)36-25-15-7-16-26-36)32-33-40(34-21-10-5-11-22-34)44(42,37-27-17-8-18-28-37)38-29-19-9-20-30-38/h5-11,13-30,32-33H,2-4,12,31H2,1H3/b39-32-,40-33-.
What are the key properties of [(1Z,3Z)-1,4-bis(diphenylphosphoryl)deca-1,3-dienyl]benzene?
[(1Z,3Z)-1,4-bis(diphenylphosphoryl)deca-1,3-dienyl]benzene has a molecular weight of 614.71 g/mol, XLogP of 9.91, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3Z)-1,4-bis(diphenylphosphoryl)deca-1,3-dienyl]benzene is sourced from PubChem (CID 101396585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).