4-[bis(diphenylphosphoryl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one

C39H40O3P2 — CID 15093577

IUPAC4-[bis(diphenylphosphoryl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C(P(=O)(c2ccccc2)c2ccccc2)P(=O)(c2ccccc2)c2ccccc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C39H40O3P2/c1-38(2,3)34-27-29(28-35(36(34)40)39(4,5)6)37(43(41,30-19-11-7-12-20-30)31-21-13-8-14-22-31)44(42,32-23-15-9-16-24-32)33-25-17-10-18-26-33/h7-28H,1-6H3
InChIKeyKFDPYAVKRQGRFS-UHFFFAOYSA-N
MW618.69 g/mol
LogP8.75
Rot. Bonds6

About 4-[bis(diphenylphosphoryl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one

4-[bis(diphenylphosphoryl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one (PubChem CID 15093577) has the molecular formula C39H40O3P2 and a molecular weight of 618.69 g/mol. Its IUPAC name is 4-[bis(diphenylphosphoryl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[bis(diphenylphosphoryl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
PubChem CID15093577
Molecular FormulaC39H40O3P2
Molecular Weight618.69 g/mol
Exact Mass618.25
IUPAC Name4-[bis(diphenylphosphoryl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C(P(=O)(c2ccccc2)c2ccccc2)P(=O)(c2ccccc2)c2ccccc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C39H40O3P2/c1-38(2,3)34-27-29(28-35(36(34)40)39(4,5)6)37(43(41,30-19-11-7-12-20-30)31-21-13-8-14-22-31)44(42,32-23-15-9-16-24-32)33-25-17-10-18-26-33/h7-28H,1-6H3
InChIKeyKFDPYAVKRQGRFS-UHFFFAOYSA-N
XLogP8.75
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.69
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl)-diphenylphosphorylmethanone
CID 21464702
2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid
CID 23216116
tert-butylbenzene;diphenylphosphorylformaldehyde
CID 174403578
2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(5-methylthiophen-2-yl)methyl]thiophen-2-yl]-(5-methylthiophen-2-yl)methylidene]cyclohexa-2,5-dien-1-one
CID 20756230
2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)-phenylmethyl]furan-2-yl]-phenylmethylidene]cyclohexa-2,5-dien-1-one
CID 66827770
2,6-ditert-butyl-4-[(3-methyl-2-benzothiophen-1-yl)-phenyldiazenylmethylidene]cyclohexa-2,5-dien-1-one
CID 142980839
4-tert-butyl-2-iminonaphthalen-1-one
CID 130194104
3,5-ditert-butyl-2-phenylcyclohexa-2,5-diene-1,4-dione
CID 642463
(4E)-2-tert-butyl-4-[(2E)-2-(3-tert-butyl-4-oxonaphthalen-1-ylidene)ethylidene]naphthalen-1-one
CID 58648706
1-diphenylphosphoryl-3,3-dimethylbutan-2-one
CID 2752007
2,6-ditert-butyl-4-[(4-tert-butylphenyl)-[5-[(4-tert-butylphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]furan-2-yl]methylidene]cyclohexa-2,5-dien-1-one
CID 20823573
[tert-butyl(methyl)phosphoryl]benzene
CID 12568653

Frequently Asked Questions

What is the IUPAC name of 4-[bis(diphenylphosphoryl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[bis(diphenylphosphoryl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one (CID 15093577) is 4-[bis(diphenylphosphoryl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[bis(diphenylphosphoryl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[bis(diphenylphosphoryl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C(P(=O)(c2ccccc2)c2ccccc2)P(=O)(c2ccccc2)c2ccccc2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 4-[bis(diphenylphosphoryl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
The InChIKey is KFDPYAVKRQGRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40O3P2/c1-38(2,3)34-27-29(28-35(36(34)40)39(4,5)6)37(43(41,30-19-11-7-12-20-30)31-21-13-8-14-22-31)44(42,32-23-15-9-16-24-32)33-25-17-10-18-26-33/h7-28H,1-6H3.
What are the key properties of 4-[bis(diphenylphosphoryl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
4-[bis(diphenylphosphoryl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one has a molecular weight of 618.69 g/mol, XLogP of 8.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(diphenylphosphoryl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 15093577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).