2-(3-phenylphenyl)cyclohexa-2,5-diene-1,4-dione

C18H12O2 — CID 174765113

IUPAC2-(3-phenylphenyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(c2cccc(-c3ccccc3)c2)=C1
InChIInChI=1S/C18H12O2/c19-16-9-10-18(20)17(12-16)15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-12H
InChIKeyPCDVTWNXVQHDSA-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.44
Rot. Bonds2

About 2-(3-phenylphenyl)cyclohexa-2,5-diene-1,4-dione

2-(3-phenylphenyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 174765113) has the molecular formula C18H12O2 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-(3-phenylphenyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(3-phenylphenyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID174765113
Molecular FormulaC18H12O2
Molecular Weight260.29 g/mol
Exact Mass260.08
IUPAC Name2-(3-phenylphenyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(c2cccc(-c3ccccc3)c2)=C1
InChIInChI=1S/C18H12O2/c19-16-9-10-18(20)17(12-16)15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-12H
InChIKeyPCDVTWNXVQHDSA-UHFFFAOYSA-N
XLogP3.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

cyclohexa-2,5-diene-1,4-dione;2-phenylcyclohexa-2,5-diene-1,4-dione
CID 158662900
2-(2,5-diphenylphenyl)cyclohexa-2,5-diene-1,4-dione
CID 57046928
1,4-bis[3-(3-phenylphenyl)phenyl]benzene
CID 123341500
1-(3-phenylphenyl)-3,5-bis[3-(3-phenylphenyl)phenyl]benzene
CID 177124488
1-phenyl-4-[3-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 12623236
1-[3-(4-phenylphenyl)phenyl]-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]-5-[3-[3-[3-(4-phenylphenyl)phenyl]-5-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 177124478
bis(1,3-diphenylbenzene);ethane
CID 144938975
1-(3-phenylphenyl)-3-[3-[3-(4-phenylphenyl)phenyl]phenyl]-5-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]-5-[3-(3-phenylphenyl)-5-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 177124504
1,3-bis(3,5-diphenylphenyl)-5-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]benzene
CID 166563615
1,3-diphenylbenzene;ethane;methane
CID 171489435
4,9,14,19,24-pentakis-phenylhexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(26),2(30),3,5,7(29),8,10,12(28),13,15,17,19,21(27),22,24-pentadecaene
CID 177480216
1,3,5-triphenylbenzene
CID 158331433

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylphenyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(3-phenylphenyl)cyclohexa-2,5-diene-1,4-dione (CID 174765113) is 2-(3-phenylphenyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(3-phenylphenyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(3-phenylphenyl)cyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(c2cccc(-c3ccccc3)c2)=C1.
What is the InChIKey of 2-(3-phenylphenyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is PCDVTWNXVQHDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O2/c19-16-9-10-18(20)17(12-16)15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-12H.
What are the key properties of 2-(3-phenylphenyl)cyclohexa-2,5-diene-1,4-dione?
2-(3-phenylphenyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 260.29 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylphenyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 174765113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).