4,6-bis(triphenyl-λ5-phosphanylidene)cyclohexane-1,2,3,5-tetrone

C42H30O4P2 — CID 132604508

IUPAC4,6-bis(triphenyl-λ5-phosphanylidene)cyclohexane-1,2,3,5-tetrone
SMILESO=C1C(=O)C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C42H30O4P2/c43-37-38(44)41(47(31-19-7-1-8-20-31,32-21-9-2-10-22-32)33-23-11-3-12-24-33)40(46)42(39(37)45)48(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H
InChIKeyYBIAOIPNKXUMLE-UHFFFAOYSA-N
MW660.65 g/mol
LogP4.61
Rot. Bonds6

About 4,6-bis(triphenyl-λ5-phosphanylidene)cyclohexane-1,2,3,5-tetrone

4,6-bis(triphenyl-λ5-phosphanylidene)cyclohexane-1,2,3,5-tetrone (PubChem CID 132604508) has the molecular formula C42H30O4P2 and a molecular weight of 660.65 g/mol. Its IUPAC name is 4,6-bis(triphenyl-λ5-phosphanylidene)cyclohexane-1,2,3,5-tetrone.

Molecular Properties

Compound Name4,6-bis(triphenyl-λ5-phosphanylidene)cyclohexane-1,2,3,5-tetrone
PubChem CID132604508
Molecular FormulaC42H30O4P2
Molecular Weight660.65 g/mol
Exact Mass660.16
IUPAC Name4,6-bis(triphenyl-λ5-phosphanylidene)cyclohexane-1,2,3,5-tetrone
SMILESO=C1C(=O)C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C42H30O4P2/c43-37-38(44)41(47(31-19-7-1-8-20-31,32-21-9-2-10-22-32)33-23-11-3-12-24-33)40(46)42(39(37)45)48(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H
InChIKeyYBIAOIPNKXUMLE-UHFFFAOYSA-N
XLogP4.61
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.65
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(4-oxo-2,5-diphenylcyclohexa-2,5-dien-1-ylidene)-4-(triphenyl-lambda5-phosphanylidene)cyclobutane-1,3-dione
CID 15253825
5-phenyl-3-(triphenyl-λ5-phosphanylidene)oxolane-2,4-dione
CID 102146134
(5S)-5-methyl-3-(triphenyl-lambda5-phosphanylidene)pyrrolidine-2,4-dione
CID 15858594
1,3-diethyl-5-(triphenyl-λ5-phosphanylidene)-1,3-diazinane-2,4,6-trione
CID 4068034
lithium diphenylphosphinate
CID 23680317
3-(triphenyl-λ5-phosphanylidene)-1H-chromeno[4,3-b]pyridine-2,4,5-trione
CID 139222180
(2,7-dibromofluoren-9-ylidene)-triphenyl-λ5-phosphane
CID 12591469
lithium [(diphenylphosphorylamino)-phenylphosphoryl]benzene
CID 59044615
diphenylphosphorylbenzene;terbium
CID 86595283
2-methyl-6-prop-2-enylsulfanyl-5-(triphenyl-λ5-phosphanylidene)pyrimidin-4-one
CID 3490547
O-[aminooxy(phenyl)phosphoryl]hydroxylamine
CID 70403150
diphenylphosphorylazanide
CID 18705552

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(triphenyl-λ5-phosphanylidene)cyclohexane-1,2,3,5-tetrone?
The IUPAC name of 4,6-bis(triphenyl-λ5-phosphanylidene)cyclohexane-1,2,3,5-tetrone (CID 132604508) is 4,6-bis(triphenyl-λ5-phosphanylidene)cyclohexane-1,2,3,5-tetrone.
What is the SMILES notation for 4,6-bis(triphenyl-λ5-phosphanylidene)cyclohexane-1,2,3,5-tetrone?
The canonical SMILES for 4,6-bis(triphenyl-λ5-phosphanylidene)cyclohexane-1,2,3,5-tetrone is O=C1C(=O)C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C1=O.
What is the InChIKey of 4,6-bis(triphenyl-λ5-phosphanylidene)cyclohexane-1,2,3,5-tetrone?
The InChIKey is YBIAOIPNKXUMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30O4P2/c43-37-38(44)41(47(31-19-7-1-8-20-31,32-21-9-2-10-22-32)33-23-11-3-12-24-33)40(46)42(39(37)45)48(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H.
What are the key properties of 4,6-bis(triphenyl-λ5-phosphanylidene)cyclohexane-1,2,3,5-tetrone?
4,6-bis(triphenyl-λ5-phosphanylidene)cyclohexane-1,2,3,5-tetrone has a molecular weight of 660.65 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(triphenyl-λ5-phosphanylidene)cyclohexane-1,2,3,5-tetrone is sourced from PubChem (CID 132604508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).