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

C29H18F2O — CID 634528

IUPAC3,4-bis(4-fluorophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
SMILESO=C1C(c2ccccc2)=C(c2ccc(F)cc2)C(c2ccc(F)cc2)=C1c1ccccc1
InChIInChI=1S/C29H18F2O/c30-23-15-11-21(12-16-23)25-26(22-13-17-24(31)18-14-22)28(20-9-5-2-6-10-20)29(32)27(25)19-7-3-1-4-8-19/h1-18H
InChIKeyVPXZKZUMSZRXCW-UHFFFAOYSA-N
MW420.46 g/mol
LogP7.07
Rot. Bonds4

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

3,4-bis(4-fluorophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one (PubChem CID 634528) has the molecular formula C29H18F2O and a molecular weight of 420.46 g/mol. Its IUPAC name is 3,4-bis(4-fluorophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one.

Molecular Properties

Compound Name3,4-bis(4-fluorophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
PubChem CID634528
Molecular FormulaC29H18F2O
Molecular Weight420.46 g/mol
Exact Mass420.13
IUPAC Name3,4-bis(4-fluorophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
SMILESO=C1C(c2ccccc2)=C(c2ccc(F)cc2)C(c2ccc(F)cc2)=C1c1ccccc1
InChIInChI=1S/C29H18F2O/c30-23-15-11-21(12-16-23)25-26(22-13-17-24(31)18-14-22)28(20-9-5-2-6-10-20)29(32)27(25)19-7-3-1-4-8-19/h1-18H
InChIKeyVPXZKZUMSZRXCW-UHFFFAOYSA-N
XLogP7.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 57.07
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 3,4-bis(4-fluorophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one?
The IUPAC name of 3,4-bis(4-fluorophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one (CID 634528) is 3,4-bis(4-fluorophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one.
What is the SMILES notation for 3,4-bis(4-fluorophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one?
The canonical SMILES for 3,4-bis(4-fluorophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one is O=C1C(c2ccccc2)=C(c2ccc(F)cc2)C(c2ccc(F)cc2)=C1c1ccccc1.
What is the InChIKey of 3,4-bis(4-fluorophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one?
The InChIKey is VPXZKZUMSZRXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F2O/c30-23-15-11-21(12-16-23)25-26(22-13-17-24(31)18-14-22)28(20-9-5-2-6-10-20)29(32)27(25)19-7-3-1-4-8-19/h1-18H.
What are the key properties of 3,4-bis(4-fluorophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one?
3,4-bis(4-fluorophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one has a molecular weight of 420.46 g/mol, XLogP of 7.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-fluorophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one is sourced from PubChem (CID 634528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).