1,3-dimethyl-5-[10-(4-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazol-2-one

C34H25N3O — CID 167485273

IUPAC1,3-dimethyl-5-[10-(4-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3c4ccccc4c(-c4ccc(-c5ccncc5)cc4)c4ccccc34)ccc21
InChIInChI=1S/C34H25N3O/c1-36-30-16-15-25(21-31(30)37(2)34(36)38)33-28-9-5-3-7-26(28)32(27-8-4-6-10-29(27)33)24-13-11-22(12-14-24)23-17-19-35-20-18-23/h3-21H,1-2H3
InChIKeyPABZXBVSRMRCNZ-UHFFFAOYSA-N
MW491.59 g/mol
LogP7.58
Rot. Bonds3

About 1,3-dimethyl-5-[10-(4-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazol-2-one

1,3-dimethyl-5-[10-(4-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazol-2-one (PubChem CID 167485273) has the molecular formula C34H25N3O and a molecular weight of 491.59 g/mol. Its IUPAC name is 1,3-dimethyl-5-[10-(4-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[10-(4-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazol-2-one
PubChem CID167485273
Molecular FormulaC34H25N3O
Molecular Weight491.59 g/mol
Exact Mass491.20
IUPAC Name1,3-dimethyl-5-[10-(4-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3c4ccccc4c(-c4ccc(-c5ccncc5)cc4)c4ccccc34)ccc21
InChIInChI=1S/C34H25N3O/c1-36-30-16-15-25(21-31(30)37(2)34(36)38)33-28-9-5-3-7-26(28)32(27-8-4-6-10-29(27)33)24-13-11-22(12-14-24)23-17-19-35-20-18-23/h3-21H,1-2H3
InChIKeyPABZXBVSRMRCNZ-UHFFFAOYSA-N
XLogP7.58
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-5-[4-(10-pyridin-4-ylanthracen-9-yl)phenyl]benzimidazol-2-one
CID 167485431
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
5-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507243
5-[4-[10-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507555
5-[3-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507369
5-[4-[10-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507488
1,3-dimethyl-5-[3-[2-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]benzimidazol-2-one
CID 172507633
1,3-dimethyl-5-[10-[2-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzimidazol-2-one
CID 167485029
1,3-dimethyl-5-[4-[4-phenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
CID 172507648
4-[4-[2-tert-butyl-10-(4-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]pyridine
CID 58568828
5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485024
3-hydroxy-1-methyl-4-pyridin-4-ylquinolin-2-one
CID 137027848

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[10-(4-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-[10-(4-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazol-2-one (CID 167485273) is 1,3-dimethyl-5-[10-(4-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[10-(4-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-[10-(4-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazol-2-one is Cn1c(=O)n(C)c2cc(-c3c4ccccc4c(-c4ccc(-c5ccncc5)cc4)c4ccccc34)ccc21.
What is the InChIKey of 1,3-dimethyl-5-[10-(4-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazol-2-one?
The InChIKey is PABZXBVSRMRCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N3O/c1-36-30-16-15-25(21-31(30)37(2)34(36)38)33-28-9-5-3-7-26(28)32(27-8-4-6-10-29(27)33)24-13-11-22(12-14-24)23-17-19-35-20-18-23/h3-21H,1-2H3.
What are the key properties of 1,3-dimethyl-5-[10-(4-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazol-2-one?
1,3-dimethyl-5-[10-(4-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazol-2-one has a molecular weight of 491.59 g/mol, XLogP of 7.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[10-(4-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazol-2-one is sourced from PubChem (CID 167485273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).