2-phenyl-2,4-dihydro-1H-chrysen-3-one;quinoline

C33H25NO — CID 174697932

IUPAC2-phenyl-2,4-dihydro-1H-chrysen-3-one;quinoline
SMILESO=C1Cc2c(ccc3c2ccc2ccccc23)CC1c1ccccc1.c1ccc2ncccc2c1
InChIInChI=1S/C24H18O.C9H7N/c25-24-15-22-18(14-23(24)16-6-2-1-3-7-16)11-13-20-19-9-5-4-8-17(19)10-12-21(20)22;1-2-6-9-8(4-1)5-3-7-10-9/h1-13,23H,14-15H2;1-7H
InChIKeyQEGUXIBFVSVFMS-UHFFFAOYSA-N
MW451.57 g/mol
LogP7.68
Rot. Bonds1

About 2-phenyl-2,4-dihydro-1H-chrysen-3-one;quinoline

2-phenyl-2,4-dihydro-1H-chrysen-3-one;quinoline (PubChem CID 174697932) has the molecular formula C33H25NO and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-phenyl-2,4-dihydro-1H-chrysen-3-one;quinoline.

Molecular Properties

Compound Name2-phenyl-2,4-dihydro-1H-chrysen-3-one;quinoline
PubChem CID174697932
Molecular FormulaC33H25NO
Molecular Weight451.57 g/mol
Exact Mass451.19
IUPAC Name2-phenyl-2,4-dihydro-1H-chrysen-3-one;quinoline
SMILESO=C1Cc2c(ccc3c2ccc2ccccc23)CC1c1ccccc1.c1ccc2ncccc2c1
InChIInChI=1S/C24H18O.C9H7N/c25-24-15-22-18(14-23(24)16-6-2-1-3-7-16)11-13-20-19-9-5-4-8-17(19)10-12-21(20)22;1-2-6-9-8(4-1)5-3-7-10-9/h1-13,23H,14-15H2;1-7H
InChIKeyQEGUXIBFVSVFMS-UHFFFAOYSA-N
XLogP7.68
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-2,4-dihydro-1H-chrysen-3-one
CID 174321766
quinoline;1,2,3,4-tetrahydrochrysene
CID 174331390
2-(1,2,3,4-tetrahydrochrysen-2-yl)pyrimidine
CID 174258210
3,3-dimethyl-2-(3-nitrophenyl)-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid
CID 174681588
1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]-4-methylpiperazine;quinoline-6-carboxylic acid
CID 174670037
3,3-dimethyl-2-phenyl-2,4-dihydro-1H-chrysene
CID 175278468
1-methyl-1,2,3,4-tetrahydrochrysene;quinoline
CID 174893501
2-(3-cyclohexyl-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid
CID 174681650
2-phenyl-1,2,3,4-tetrahydrochrysene
CID 174844260
2-(1,2,3,4-tetrahydrochrysen-3-yl)pyrimidine
CID 174362527
2-(1,2,3,4-tetrahydrochrysen-2-yl)pyridine
CID 174836526
1,6-naphthyridine;1,2,3,4-tetrahydrochrysene
CID 174401124

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2,4-dihydro-1H-chrysen-3-one;quinoline?
The IUPAC name of 2-phenyl-2,4-dihydro-1H-chrysen-3-one;quinoline (CID 174697932) is 2-phenyl-2,4-dihydro-1H-chrysen-3-one;quinoline.
What is the SMILES notation for 2-phenyl-2,4-dihydro-1H-chrysen-3-one;quinoline?
The canonical SMILES for 2-phenyl-2,4-dihydro-1H-chrysen-3-one;quinoline is O=C1Cc2c(ccc3c2ccc2ccccc23)CC1c1ccccc1.c1ccc2ncccc2c1.
What is the InChIKey of 2-phenyl-2,4-dihydro-1H-chrysen-3-one;quinoline?
The InChIKey is QEGUXIBFVSVFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O.C9H7N/c25-24-15-22-18(14-23(24)16-6-2-1-3-7-16)11-13-20-19-9-5-4-8-17(19)10-12-21(20)22;1-2-6-9-8(4-1)5-3-7-10-9/h1-13,23H,14-15H2;1-7H.
What are the key properties of 2-phenyl-2,4-dihydro-1H-chrysen-3-one;quinoline?
2-phenyl-2,4-dihydro-1H-chrysen-3-one;quinoline has a molecular weight of 451.57 g/mol, XLogP of 7.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2,4-dihydro-1H-chrysen-3-one;quinoline is sourced from PubChem (CID 174697932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).