2-chloro-4,6-diphenylquinazoline;4,6-diphenyl-1H-quinazolin-2-one

C40H27ClN4O — CID 161311284

IUPAC2-chloro-4,6-diphenylquinazoline;4,6-diphenyl-1H-quinazolin-2-one
SMILESClc1nc(-c2ccccc2)c2cc(-c3ccccc3)ccc2n1.O=c1nc(-c2ccccc2)c2cc(-c3ccccc3)ccc2[nH]1
InChIInChI=1S/C20H13ClN2.C20H14N2O/c21-20-22-18-12-11-16(14-7-3-1-4-8-14)13-17(18)19(23-20)15-9-5-2-6-10-15;23-20-21-18-12-11-16(14-7-3-1-4-8-14)13-17(18)19(22-20)15-9-5-2-6-10-15/h1-13H;1-13H,(H,21,22,23)
InChIKeyVIXOQVBCGWMVNL-UHFFFAOYSA-N
MW615.14 g/mol
LogP9.87
Rot. Bonds4

About 2-chloro-4,6-diphenylquinazoline;4,6-diphenyl-1H-quinazolin-2-one

2-chloro-4,6-diphenylquinazoline;4,6-diphenyl-1H-quinazolin-2-one (PubChem CID 161311284) has the molecular formula C40H27ClN4O and a molecular weight of 615.14 g/mol. Its IUPAC name is 2-chloro-4,6-diphenylquinazoline;4,6-diphenyl-1H-quinazolin-2-one.

Molecular Properties

Compound Name2-chloro-4,6-diphenylquinazoline;4,6-diphenyl-1H-quinazolin-2-one
PubChem CID161311284
Molecular FormulaC40H27ClN4O
Molecular Weight615.14 g/mol
Exact Mass614.19
IUPAC Name2-chloro-4,6-diphenylquinazoline;4,6-diphenyl-1H-quinazolin-2-one
SMILESClc1nc(-c2ccccc2)c2cc(-c3ccccc3)ccc2n1.O=c1nc(-c2ccccc2)c2cc(-c3ccccc3)ccc2[nH]1
InChIInChI=1S/C20H13ClN2.C20H14N2O/c21-20-22-18-12-11-16(14-7-3-1-4-8-14)13-17(18)19(23-20)15-9-5-2-6-10-15;23-20-21-18-12-11-16(14-7-3-1-4-8-14)13-17(18)19(22-20)15-9-5-2-6-10-15/h1-13H;1-13H,(H,21,22,23)
InChIKeyVIXOQVBCGWMVNL-UHFFFAOYSA-N
XLogP9.87
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.14
LogP ≤ 59.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(3-phenylphenyl)phenyl]-1H-quinazolin-2-one
CID 144815674
ethane;4-phenyl-1H-quinazolin-2-one
CID 159100188
2-methyl-4-phenyl-6-(4-phenylphenyl)quinazoline
CID 161216404
2-chloro-6-dibenzofuran-4-yl-4-phenylquinazoline
CID 139327756
2-chloro-4-(4-methylphenyl)quinazoline
CID 3122268
3-(3,5-diphenylphenyl)-6-phenyl-9H-carbazole
CID 176723947
6-phenyl-9H-pyrido[3,4-b]indole
CID 122607643
6-(2,5-dichlorophenyl)-7-methoxy-4-phenyl-1H-quinazolin-2-one
CID 110170813
4-(3-chlorophenyl)-6-[(4-chlorophenyl)-(2-phenyl-1H-imidazol-5-yl)methyl]-1H-quinazolin-2-one
CID 57051970
2-chloro-4-(4-phenanthren-9-ylphenyl)quinazoline
CID 142505066
2-chloro-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]quinazoline
CID 118545869
2-chloro-4-(3-phenylphenyl)pyrido[2,3-d]pyrimidine
CID 118874953

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-diphenylquinazoline;4,6-diphenyl-1H-quinazolin-2-one?
The IUPAC name of 2-chloro-4,6-diphenylquinazoline;4,6-diphenyl-1H-quinazolin-2-one (CID 161311284) is 2-chloro-4,6-diphenylquinazoline;4,6-diphenyl-1H-quinazolin-2-one.
What is the SMILES notation for 2-chloro-4,6-diphenylquinazoline;4,6-diphenyl-1H-quinazolin-2-one?
The canonical SMILES for 2-chloro-4,6-diphenylquinazoline;4,6-diphenyl-1H-quinazolin-2-one is Clc1nc(-c2ccccc2)c2cc(-c3ccccc3)ccc2n1.O=c1nc(-c2ccccc2)c2cc(-c3ccccc3)ccc2[nH]1.
What is the InChIKey of 2-chloro-4,6-diphenylquinazoline;4,6-diphenyl-1H-quinazolin-2-one?
The InChIKey is VIXOQVBCGWMVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2.C20H14N2O/c21-20-22-18-12-11-16(14-7-3-1-4-8-14)13-17(18)19(23-20)15-9-5-2-6-10-15;23-20-21-18-12-11-16(14-7-3-1-4-8-14)13-17(18)19(22-20)15-9-5-2-6-10-15/h1-13H;1-13H,(H,21,22,23).
What are the key properties of 2-chloro-4,6-diphenylquinazoline;4,6-diphenyl-1H-quinazolin-2-one?
2-chloro-4,6-diphenylquinazoline;4,6-diphenyl-1H-quinazolin-2-one has a molecular weight of 615.14 g/mol, XLogP of 9.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-diphenylquinazoline;4,6-diphenyl-1H-quinazolin-2-one is sourced from PubChem (CID 161311284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).