4-[4-[10-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one

C45H32N4O — CID 167485247

IUPAC4-[4-[10-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2c(-c3ccc(-c4c5ccccc5c(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c5ccccc45)cc3)cccc21
InChIInChI=1S/C45H32N4O/c1-48-40-23-13-22-33(43(40)49(2)45(48)50)29-24-26-31(27-25-29)41-34-18-9-11-20-36(34)42(37-21-12-10-19-35(37)41)39-28-38(30-14-5-3-6-15-30)46-44(47-39)32-16-7-4-8-17-32/h3-28H,1-2H3
InChIKeyIRZCGJRCDCFYMI-UHFFFAOYSA-N
MW644.78 g/mol
LogP10.31
Rot. Bonds5

About 4-[4-[10-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one

4-[4-[10-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 167485247) has the molecular formula C45H32N4O and a molecular weight of 644.78 g/mol. Its IUPAC name is 4-[4-[10-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name4-[4-[10-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID167485247
Molecular FormulaC45H32N4O
Molecular Weight644.78 g/mol
Exact Mass644.26
IUPAC Name4-[4-[10-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2c(-c3ccc(-c4c5ccccc5c(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c5ccccc45)cc3)cccc21
InChIInChI=1S/C45H32N4O/c1-48-40-23-13-22-33(43(40)49(2)45(48)50)29-24-26-31(27-25-29)41-34-18-9-11-20-36(34)42(37-21-12-10-19-35(37)41)39-28-38(30-14-5-3-6-15-30)46-44(47-39)32-16-7-4-8-17-32/h3-28H,1-2H3
InChIKeyIRZCGJRCDCFYMI-UHFFFAOYSA-N
XLogP10.31
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507596
1,3-dimethyl-4-[3-[6-(2-phenylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzimidazol-2-one
CID 172507204
5-[4-[10-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507488
1,3-dimethyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzimidazol-2-one
CID 172507249
1,3-dimethyl-4-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
CID 172507321
5-[4-[10-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507555
1,3-dimethyl-5-[3-[2-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]benzimidazol-2-one
CID 172507633
4-[4-[2-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507115
1,3-dimethyl-5-[10-[2-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzimidazol-2-one
CID 167485029
5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,3-dimethylbenzimidazol-2-one
CID 172507658
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
4-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485545

Frequently Asked Questions

What is the IUPAC name of 4-[4-[10-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 4-[4-[10-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one (CID 167485247) is 4-[4-[10-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 4-[4-[10-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 4-[4-[10-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2c(-c3ccc(-c4c5ccccc5c(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c5ccccc45)cc3)cccc21.
What is the InChIKey of 4-[4-[10-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is IRZCGJRCDCFYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N4O/c1-48-40-23-13-22-33(43(40)49(2)45(48)50)29-24-26-31(27-25-29)41-34-18-9-11-20-36(34)42(37-21-12-10-19-35(37)41)39-28-38(30-14-5-3-6-15-30)46-44(47-39)32-16-7-4-8-17-32/h3-28H,1-2H3.
What are the key properties of 4-[4-[10-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?
4-[4-[10-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 644.78 g/mol, XLogP of 10.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[10-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 167485247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).