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

C53H36O — CID 166446387

IUPAC2,5-bis(3,4-diphenylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one
SMILESO=C1C(c2ccc(-c3ccccc3)c(-c3ccccc3)c2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccc(-c2ccccc2)c(-c2ccccc2)c1
InChIInChI=1S/C53H36O/c54-53-51(43-31-33-45(37-19-7-1-8-20-37)47(35-43)39-23-11-3-12-24-39)49(41-27-15-5-16-28-41)50(42-29-17-6-18-30-42)52(53)44-32-34-46(38-21-9-2-10-22-38)48(36-44)40-25-13-4-14-26-40/h1-36H
InChIKeyCJNHRLGMYCSCLC-UHFFFAOYSA-N
MW688.87 g/mol
LogP13.46
Rot. Bonds8

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

2,5-bis(3,4-diphenylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one (PubChem CID 166446387) has the molecular formula C53H36O and a molecular weight of 688.87 g/mol. Its IUPAC name is 2,5-bis(3,4-diphenylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one.

Molecular Properties

Compound Name2,5-bis(3,4-diphenylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one
PubChem CID166446387
Molecular FormulaC53H36O
Molecular Weight688.87 g/mol
Exact Mass688.28
IUPAC Name2,5-bis(3,4-diphenylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one
SMILESO=C1C(c2ccc(-c3ccccc3)c(-c3ccccc3)c2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccc(-c2ccccc2)c(-c2ccccc2)c1
InChIInChI=1S/C53H36O/c54-53-51(43-31-33-45(37-19-7-1-8-20-37)47(35-43)39-23-11-3-12-24-39)49(41-27-15-5-16-28-41)50(42-29-17-6-18-30-42)52(53)44-32-34-46(38-21-9-2-10-22-38)48(36-44)40-25-13-4-14-26-40/h1-36H
InChIKeyCJNHRLGMYCSCLC-UHFFFAOYSA-N
XLogP13.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.87
LogP ≤ 513.46
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

2-(4-methylphenyl)-5-[3-[4-(4-methylphenyl)-5-oxo-2,3-diphenylcyclopenta-1,3-dien-1-yl]phenyl]-3,4-diphenylcyclopenta-2,4-dien-1-one
CID 10771140
11-phenylnonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6(46),7,9(45),10,12,14(42),15,17(41),18,20,22,24,26,28,30,33,35,37,39,43-tetracosaene
CID 135036112
ethane;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one
CID 91380826
2-(4-phenylphenyl)bicyclo[2.2.0]hexa-1,3,5-triene
CID 174878589
1,2,4-triphenylbenzene
CID 518325
3,4-bis(4-fluorophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 634528
3,4-bis(4-bromophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 3106868
1,2,4-triphenylbenzene;1,3,5-triphenylbenzene
CID 162004033
2-[4-(1-oxo-3-phenylinden-2-yl)phenyl]-3-phenylinden-1-one
CID 56589911
4-[4-[4-[3-oxo-5-[4-[4-[3-oxo-4,5-diphenyl-2-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-4-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2,3-diphenyl-5-(4-phenylphenyl)cyclopenta-2,4-dien-1-one
CID 89382687
3-[4-[4-[3-oxo-5-[4-[4-[3-oxo-2,5-diphenyl-4-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-4-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2,4-diphenyl-5-(4-phenylphenyl)cyclopenta-2,4-dien-1-one
CID 89119547
4-[5-oxo-2,3-diphenyl-4-(4-sulfonatophenyl)cyclopenta-1,3-dien-1-yl]benzenesulfonate
CID 122371299

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(3,4-diphenylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one?
The IUPAC name of 2,5-bis(3,4-diphenylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one (CID 166446387) is 2,5-bis(3,4-diphenylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one.
What is the SMILES notation for 2,5-bis(3,4-diphenylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one?
The canonical SMILES for 2,5-bis(3,4-diphenylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one is O=C1C(c2ccc(-c3ccccc3)c(-c3ccccc3)c2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccc(-c2ccccc2)c(-c2ccccc2)c1.
What is the InChIKey of 2,5-bis(3,4-diphenylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one?
The InChIKey is CJNHRLGMYCSCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36O/c54-53-51(43-31-33-45(37-19-7-1-8-20-37)47(35-43)39-23-11-3-12-24-39)49(41-27-15-5-16-28-41)50(42-29-17-6-18-30-42)52(53)44-32-34-46(38-21-9-2-10-22-38)48(36-44)40-25-13-4-14-26-40/h1-36H.
What are the key properties of 2,5-bis(3,4-diphenylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one?
2,5-bis(3,4-diphenylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one has a molecular weight of 688.87 g/mol, XLogP of 13.46, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(3,4-diphenylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one is sourced from PubChem (CID 166446387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).