2-(4-oxo-2,5-diphenylcyclohexa-2,5-dien-1-ylidene)-4-(triphenyl-lambda5-phosphanylidene)cyclobutane-1,3-dione

C40H27O3P — CID 15253825

IUPAC2-(4-oxo-2,5-diphenylcyclohexa-2,5-dien-1-ylidene)-4-(triphenyl-lambda5-phosphanylidene)cyclobutane-1,3-dione
SMILESO=C1C=C(c2ccccc2)C(=C2C(=O)C(=P(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)C=C1c1ccccc1
InChIInChI=1S/C40H27O3P/c41-36-27-33(28-16-6-1-7-17-28)35(26-34(36)29-18-8-2-9-19-29)37-38(42)40(39(37)43)44(30-20-10-3-11-21-30,31-22-12-4-13-23-31)32-24-14-5-15-25-32/h1-27H
InChIKeyPCBNMJDTEOOFEL-UHFFFAOYSA-N
MW586.63 g/mol
LogP6.35
Rot. Bonds5

About 2-(4-oxo-2,5-diphenylcyclohexa-2,5-dien-1-ylidene)-4-(triphenyl-lambda5-phosphanylidene)cyclobutane-1,3-dione

2-(4-oxo-2,5-diphenylcyclohexa-2,5-dien-1-ylidene)-4-(triphenyl-lambda5-phosphanylidene)cyclobutane-1,3-dione (PubChem CID 15253825) has the molecular formula C40H27O3P and a molecular weight of 586.63 g/mol. Its IUPAC name is 2-(4-oxo-2,5-diphenylcyclohexa-2,5-dien-1-ylidene)-4-(triphenyl-lambda5-phosphanylidene)cyclobutane-1,3-dione.

Molecular Properties

Compound Name2-(4-oxo-2,5-diphenylcyclohexa-2,5-dien-1-ylidene)-4-(triphenyl-lambda5-phosphanylidene)cyclobutane-1,3-dione
PubChem CID15253825
Molecular FormulaC40H27O3P
Molecular Weight586.63 g/mol
Exact Mass586.17
IUPAC Name2-(4-oxo-2,5-diphenylcyclohexa-2,5-dien-1-ylidene)-4-(triphenyl-lambda5-phosphanylidene)cyclobutane-1,3-dione
SMILESO=C1C=C(c2ccccc2)C(=C2C(=O)C(=P(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)C=C1c1ccccc1
InChIInChI=1S/C40H27O3P/c41-36-27-33(28-16-6-1-7-17-28)35(26-34(36)29-18-8-2-9-19-29)37-38(42)40(39(37)43)44(30-20-10-3-11-21-30,31-22-12-4-13-23-31)32-24-14-5-15-25-32/h1-27H
InChIKeyPCBNMJDTEOOFEL-UHFFFAOYSA-N
XLogP6.35
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.63
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4,6-bis(triphenyl-λ5-phosphanylidene)cyclohexane-1,2,3,5-tetrone
CID 132604508
2,3,4-triphenylcyclopenta-2,4-dien-1-one
CID 12722873
cyclohexa-2,5-diene-1,4-dione;2-phenylcyclohexa-2,5-diene-1,4-dione
CID 158662900
3-bromo-2,5-diphenylcyclohexa-2,5-diene-1,4-dione
CID 150862590
2-amino-3,5-diphenylcyclohexa-2,5-diene-1,4-dione
CID 150421175
2-tert-butyl-5-phenylcyclohexa-2,5-diene-1,4-dione
CID 19008554
2-anilino-5-phenylcyclohexa-2,5-diene-1,4-dione
CID 146457509
dichloromethane;tetrakis(triphenyl-(3-phenylinden-1-ylidene)-λ5-phosphane)
CID 139094416
phenoxybenzene;2,3,5-triphenylcyclopenta-2,4-dien-1-one
CID 174428112
2-phenylanthracene-1,4-dione
CID 165358923
dioxido-oxo-phenyl-λ5-phosphane;iron;nickel(2+)
CID 175055456
(3E)-1-phenyl-3-(3-phenylinden-1-ylidene)indene
CID 11315014

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-2,5-diphenylcyclohexa-2,5-dien-1-ylidene)-4-(triphenyl-lambda5-phosphanylidene)cyclobutane-1,3-dione?
The IUPAC name of 2-(4-oxo-2,5-diphenylcyclohexa-2,5-dien-1-ylidene)-4-(triphenyl-lambda5-phosphanylidene)cyclobutane-1,3-dione (CID 15253825) is 2-(4-oxo-2,5-diphenylcyclohexa-2,5-dien-1-ylidene)-4-(triphenyl-lambda5-phosphanylidene)cyclobutane-1,3-dione.
What is the SMILES notation for 2-(4-oxo-2,5-diphenylcyclohexa-2,5-dien-1-ylidene)-4-(triphenyl-lambda5-phosphanylidene)cyclobutane-1,3-dione?
The canonical SMILES for 2-(4-oxo-2,5-diphenylcyclohexa-2,5-dien-1-ylidene)-4-(triphenyl-lambda5-phosphanylidene)cyclobutane-1,3-dione is O=C1C=C(c2ccccc2)C(=C2C(=O)C(=P(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)C=C1c1ccccc1.
What is the InChIKey of 2-(4-oxo-2,5-diphenylcyclohexa-2,5-dien-1-ylidene)-4-(triphenyl-lambda5-phosphanylidene)cyclobutane-1,3-dione?
The InChIKey is PCBNMJDTEOOFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27O3P/c41-36-27-33(28-16-6-1-7-17-28)35(26-34(36)29-18-8-2-9-19-29)37-38(42)40(39(37)43)44(30-20-10-3-11-21-30,31-22-12-4-13-23-31)32-24-14-5-15-25-32/h1-27H.
What are the key properties of 2-(4-oxo-2,5-diphenylcyclohexa-2,5-dien-1-ylidene)-4-(triphenyl-lambda5-phosphanylidene)cyclobutane-1,3-dione?
2-(4-oxo-2,5-diphenylcyclohexa-2,5-dien-1-ylidene)-4-(triphenyl-lambda5-phosphanylidene)cyclobutane-1,3-dione has a molecular weight of 586.63 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-2,5-diphenylcyclohexa-2,5-dien-1-ylidene)-4-(triphenyl-lambda5-phosphanylidene)cyclobutane-1,3-dione is sourced from PubChem (CID 15253825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).