2,5-bis(3,5-dimethylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one

C33H28O — CID 142347274

IUPAC2,5-bis(3,5-dimethylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one
SMILESCc1cc(C)cc(C2=C(c3ccccc3)C(c3ccccc3)=C(c3cc(C)cc(C)c3)C2=O)c1
InChIInChI=1S/C33H28O/c1-21-15-22(2)18-27(17-21)31-29(25-11-7-5-8-12-25)30(26-13-9-6-10-14-26)32(33(31)34)28-19-23(3)16-24(4)20-28/h5-20H,1-4H3
InChIKeyVXAMQGDNCQFCDT-UHFFFAOYSA-N
MW440.59 g/mol
LogP8.02
Rot. Bonds4

About 2,5-bis(3,5-dimethylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one

2,5-bis(3,5-dimethylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one (PubChem CID 142347274) has the molecular formula C33H28O and a molecular weight of 440.59 g/mol. Its IUPAC name is 2,5-bis(3,5-dimethylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one.

Molecular Properties

Compound Name2,5-bis(3,5-dimethylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one
PubChem CID142347274
Molecular FormulaC33H28O
Molecular Weight440.59 g/mol
Exact Mass440.21
IUPAC Name2,5-bis(3,5-dimethylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one
SMILESCc1cc(C)cc(C2=C(c3ccccc3)C(c3ccccc3)=C(c3cc(C)cc(C)c3)C2=O)c1
InChIInChI=1S/C33H28O/c1-21-15-22(2)18-27(17-21)31-29(25-11-7-5-8-12-25)30(26-13-9-6-10-14-26)32(33(31)34)28-19-23(3)16-24(4)20-28/h5-20H,1-4H3
InChIKeyVXAMQGDNCQFCDT-UHFFFAOYSA-N
XLogP8.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(3,5-dimethylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one?
The IUPAC name of 2,5-bis(3,5-dimethylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one (CID 142347274) is 2,5-bis(3,5-dimethylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one.
What is the SMILES notation for 2,5-bis(3,5-dimethylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one?
The canonical SMILES for 2,5-bis(3,5-dimethylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one is Cc1cc(C)cc(C2=C(c3ccccc3)C(c3ccccc3)=C(c3cc(C)cc(C)c3)C2=O)c1.
What is the InChIKey of 2,5-bis(3,5-dimethylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one?
The InChIKey is VXAMQGDNCQFCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28O/c1-21-15-22(2)18-27(17-21)31-29(25-11-7-5-8-12-25)30(26-13-9-6-10-14-26)32(33(31)34)28-19-23(3)16-24(4)20-28/h5-20H,1-4H3.
What are the key properties of 2,5-bis(3,5-dimethylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one?
2,5-bis(3,5-dimethylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one has a molecular weight of 440.59 g/mol, XLogP of 8.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(3,5-dimethylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one is sourced from PubChem (CID 142347274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).