5-[4-(6-benzo[a]anthracen-7-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one

C43H30N4O — CID 172507405

IUPAC5-[4-(6-benzo[a]anthracen-7-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3ccc(-c4cc(-c5c6ccccc6cc6c5ccc5ccccc56)nc(-c5ccccc5)n4)cc3)ccc21
InChIInChI=1S/C43H30N4O/c1-46-39-23-21-31(25-40(39)47(2)43(46)48)27-16-18-29(19-17-27)37-26-38(45-42(44-37)30-11-4-3-5-12-30)41-34-15-9-7-13-32(34)24-36-33-14-8-6-10-28(33)20-22-35(36)41/h3-26H,1-2H3
InChIKeyJRRBENSENJPDAC-UHFFFAOYSA-N
MW618.74 g/mol
LogP9.79
Rot. Bonds4

About 5-[4-(6-benzo[a]anthracen-7-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one

5-[4-(6-benzo[a]anthracen-7-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 172507405) has the molecular formula C43H30N4O and a molecular weight of 618.74 g/mol. Its IUPAC name is 5-[4-(6-benzo[a]anthracen-7-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-(6-benzo[a]anthracen-7-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID172507405
Molecular FormulaC43H30N4O
Molecular Weight618.74 g/mol
Exact Mass618.24
IUPAC Name5-[4-(6-benzo[a]anthracen-7-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3ccc(-c4cc(-c5c6ccccc6cc6c5ccc5ccccc56)nc(-c5ccccc5)n4)cc3)ccc21
InChIInChI=1S/C43H30N4O/c1-46-39-23-21-31(25-40(39)47(2)43(46)48)27-16-18-29(19-17-27)37-26-38(45-42(44-37)30-11-4-3-5-12-30)41-34-15-9-7-13-32(34)24-36-33-14-8-6-10-28(33)20-22-35(36)41/h3-26H,1-2H3
InChIKeyJRRBENSENJPDAC-UHFFFAOYSA-N
XLogP9.79
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-[3-(6-benzo[a]anthracen-7-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507767
5-[4-[10-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507488
5-[4-[10-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507555
5-[3-(6-chrysen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507310
4-benzo[a]anthracen-7-yl-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 167249851
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-[4-[4-phenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
CID 172507648
5-[4-[6-(7,7-dimethylbenzo[g]fluoren-9-yl)-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485277
1,3-dimethyl-5-[4-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]benzimidazol-2-one
CID 172507309
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-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,3-dimethylbenzimidazol-2-one
CID 172507658
5-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507243

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6-benzo[a]anthracen-7-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[4-(6-benzo[a]anthracen-7-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one (CID 172507405) is 5-[4-(6-benzo[a]anthracen-7-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[4-(6-benzo[a]anthracen-7-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[4-(6-benzo[a]anthracen-7-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(-c3ccc(-c4cc(-c5c6ccccc6cc6c5ccc5ccccc56)nc(-c5ccccc5)n4)cc3)ccc21.
What is the InChIKey of 5-[4-(6-benzo[a]anthracen-7-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is JRRBENSENJPDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N4O/c1-46-39-23-21-31(25-40(39)47(2)43(46)48)27-16-18-29(19-17-27)37-26-38(45-42(44-37)30-11-4-3-5-12-30)41-34-15-9-7-13-32(34)24-36-33-14-8-6-10-28(33)20-22-35(36)41/h3-26H,1-2H3.
What are the key properties of 5-[4-(6-benzo[a]anthracen-7-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one?
5-[4-(6-benzo[a]anthracen-7-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 618.74 g/mol, XLogP of 9.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6-benzo[a]anthracen-7-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 172507405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).