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

C29H18Br2O — CID 3106868

IUPAC3,4-bis(4-bromophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
SMILESO=C1C(c2ccccc2)=C(c2ccc(Br)cc2)C(c2ccc(Br)cc2)=C1c1ccccc1
InChIInChI=1S/C29H18Br2O/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
InChIKeyRKOFTAKXMIWIFS-UHFFFAOYSA-N
MW542.27 g/mol
LogP8.32
Rot. Bonds4

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

3,4-bis(4-bromophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one (PubChem CID 3106868) has the molecular formula C29H18Br2O and a molecular weight of 542.27 g/mol. Its IUPAC name is 3,4-bis(4-bromophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one.

Molecular Properties

Compound Name3,4-bis(4-bromophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
PubChem CID3106868
Molecular FormulaC29H18Br2O
Molecular Weight542.27 g/mol
Exact Mass539.97
IUPAC Name3,4-bis(4-bromophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
SMILESO=C1C(c2ccccc2)=C(c2ccc(Br)cc2)C(c2ccc(Br)cc2)=C1c1ccccc1
InChIInChI=1S/C29H18Br2O/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
InChIKeyRKOFTAKXMIWIFS-UHFFFAOYSA-N
XLogP8.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.27
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,4'-Dibromobenzil
CID 96430
2,3,4,5-Tetraphenyl-2,4-cyclopentadien-1-one
CID 68068
4-Bromobenzophenone
CID 7030
4,4'-Dibromobenzophenone
CID 72868
4'-Bromochalcone
CID 5355204
4-Bromochalcone
CID 5367147
(2E,6E)-2,6-bis(2-bromobenzylidene)cyclohexanone
CID 20416676
1-(4-Bromophenyl)-2-phenylethane-1,2-dione
CID 236701
2-Bromo-3,4,5-triphenyl-2,4-cyclopentadien-1-one
CID 361740
2,6-Bis-(4-bromo-benzylidene)-cyclohexanone
CID 5716584
1-(4-Bromophenyl)-2-phenylethanone
CID 519738
1,3-Propanedione, 1,3-bis(4-bromophenyl)-
CID 147438

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-bromophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one?
The IUPAC name of 3,4-bis(4-bromophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one (CID 3106868) is 3,4-bis(4-bromophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one.
What is the SMILES notation for 3,4-bis(4-bromophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one?
The canonical SMILES for 3,4-bis(4-bromophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one is O=C1C(c2ccccc2)=C(c2ccc(Br)cc2)C(c2ccc(Br)cc2)=C1c1ccccc1.
What is the InChIKey of 3,4-bis(4-bromophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one?
The InChIKey is RKOFTAKXMIWIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18Br2O/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-bromophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one?
3,4-bis(4-bromophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one has a molecular weight of 542.27 g/mol, XLogP of 8.32, 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-bromophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one is sourced from PubChem (CID 3106868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).