12-phenyl-9-(10-phenylanthracen-9-yl)isoquinolino[2,1-a]quinazolin-6-one

C42H26N2O — CID 171448073

IUPAC12-phenyl-9-(10-phenylanthracen-9-yl)isoquinolino[2,1-a]quinazolin-6-one
SMILESO=c1nc2c3ccccc3cc(-c3ccccc3)n2c2cc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)ccc12
InChIInChI=1S/C42H26N2O/c45-42-36-24-23-30(26-38(36)44-37(27-13-3-1-4-14-27)25-29-17-7-8-18-31(29)41(44)43-42)40-34-21-11-9-19-32(34)39(28-15-5-2-6-16-28)33-20-10-12-22-35(33)40/h1-26H
InChIKeyYJNWHZQKSYVWML-UHFFFAOYSA-N
MW574.68 g/mol
LogP10.31
Rot. Bonds3

About 12-phenyl-9-(10-phenylanthracen-9-yl)isoquinolino[2,1-a]quinazolin-6-one

12-phenyl-9-(10-phenylanthracen-9-yl)isoquinolino[2,1-a]quinazolin-6-one (PubChem CID 171448073) has the molecular formula C42H26N2O and a molecular weight of 574.68 g/mol. Its IUPAC name is 12-phenyl-9-(10-phenylanthracen-9-yl)isoquinolino[2,1-a]quinazolin-6-one.

Molecular Properties

Compound Name12-phenyl-9-(10-phenylanthracen-9-yl)isoquinolino[2,1-a]quinazolin-6-one
PubChem CID171448073
Molecular FormulaC42H26N2O
Molecular Weight574.68 g/mol
Exact Mass574.20
IUPAC Name12-phenyl-9-(10-phenylanthracen-9-yl)isoquinolino[2,1-a]quinazolin-6-one
SMILESO=c1nc2c3ccccc3cc(-c3ccccc3)n2c2cc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)ccc12
InChIInChI=1S/C42H26N2O/c45-42-36-24-23-30(26-38(36)44-37(27-13-3-1-4-14-27)25-29-17-7-8-18-31(29)41(44)43-42)40-34-21-11-9-19-32(34)39(28-15-5-2-6-16-28)33-20-10-12-22-35(33)40/h1-26H
InChIKeyYJNWHZQKSYVWML-UHFFFAOYSA-N
XLogP10.31
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-phenylisoquinolino[2,1-b]isoquinolin-8-one
CID 164679594
18-(3-triphenylen-2-ylphenyl)-14,22-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,15(20),16,18-decaen-21-one
CID 171448110
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylquinazolino[1,2-c]quinazolin-13-one
CID 171448072
4-phenyl-3-(3-triphenylen-2-ylphenyl)pyrimido[1,2-f]phenanthridin-2-one
CID 171448112
10-(10-phenylanthracen-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037532
9-naphthalen-2-yl-10-[4-(10-phenylanthracen-9-yl)phenyl]anthracene
CID 58876197
9-(3-anthracen-9-ylphenyl)-10-phenylanthracene
CID 58321138
10-(11-phenyltetracen-5-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037765
8-phenyl-5-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-c]carbazole
CID 164740424
1,3-dimethyl-5-[10-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]anthracen-9-yl]benzimidazol-2-one
CID 167485038
6-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolino[1,2-b]quinazolin-8-one
CID 171606304
6-(3-methylphenyl)benzimidazolo[2,1-a]isoquinoline
CID 138980951

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-9-(10-phenylanthracen-9-yl)isoquinolino[2,1-a]quinazolin-6-one?
The IUPAC name of 12-phenyl-9-(10-phenylanthracen-9-yl)isoquinolino[2,1-a]quinazolin-6-one (CID 171448073) is 12-phenyl-9-(10-phenylanthracen-9-yl)isoquinolino[2,1-a]quinazolin-6-one.
What is the SMILES notation for 12-phenyl-9-(10-phenylanthracen-9-yl)isoquinolino[2,1-a]quinazolin-6-one?
The canonical SMILES for 12-phenyl-9-(10-phenylanthracen-9-yl)isoquinolino[2,1-a]quinazolin-6-one is O=c1nc2c3ccccc3cc(-c3ccccc3)n2c2cc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)ccc12.
What is the InChIKey of 12-phenyl-9-(10-phenylanthracen-9-yl)isoquinolino[2,1-a]quinazolin-6-one?
The InChIKey is YJNWHZQKSYVWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2O/c45-42-36-24-23-30(26-38(36)44-37(27-13-3-1-4-14-27)25-29-17-7-8-18-31(29)41(44)43-42)40-34-21-11-9-19-32(34)39(28-15-5-2-6-16-28)33-20-10-12-22-35(33)40/h1-26H.
What are the key properties of 12-phenyl-9-(10-phenylanthracen-9-yl)isoquinolino[2,1-a]quinazolin-6-one?
12-phenyl-9-(10-phenylanthracen-9-yl)isoquinolino[2,1-a]quinazolin-6-one has a molecular weight of 574.68 g/mol, XLogP of 10.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-9-(10-phenylanthracen-9-yl)isoquinolino[2,1-a]quinazolin-6-one is sourced from PubChem (CID 171448073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).