5-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one

C44H31N5O — CID 172507243

IUPAC5-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3ccc(-c4c5ccccc5c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c5ccccc45)cc3)ccc21
InChIInChI=1S/C44H31N5O/c1-48-37-26-25-32(27-38(37)49(2)44(48)50)28-21-23-29(24-22-28)39-33-17-9-11-19-35(33)40(36-20-12-10-18-34(36)39)43-46-41(30-13-5-3-6-14-30)45-42(47-43)31-15-7-4-8-16-31/h3-27H,1-2H3
InChIKeyKZYZWJXYLXUJDI-UHFFFAOYSA-N
MW645.77 g/mol
LogP9.70
Rot. Bonds5

About 5-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one

5-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 172507243) has the molecular formula C44H31N5O and a molecular weight of 645.77 g/mol. Its IUPAC name is 5-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID172507243
Molecular FormulaC44H31N5O
Molecular Weight645.77 g/mol
Exact Mass645.25
IUPAC Name5-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3ccc(-c4c5ccccc5c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c5ccccc45)cc3)ccc21
InChIInChI=1S/C44H31N5O/c1-48-37-26-25-32(27-38(37)49(2)44(48)50)28-21-23-29(24-22-28)39-33-17-9-11-19-35(33)40(36-20-12-10-18-34(36)39)43-46-41(30-13-5-3-6-14-30)45-42(47-43)31-15-7-4-8-16-31/h3-27H,1-2H3
InChIKeyKZYZWJXYLXUJDI-UHFFFAOYSA-N
XLogP9.70
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.77
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[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-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507555
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-[4-[4-phenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
CID 172507648
1,3-dimethyl-5-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzimidazol-2-one
CID 172507342
1,3-dimethyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
CID 172507275
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507247
5-[4-[4-[4-(2,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485224
1,3-dimethyl-5-[4-(10-pyridin-4-ylanthracen-9-yl)phenyl]benzimidazol-2-one
CID 167485431
1,3-dimethyl-5-[10-[2-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzimidazol-2-one
CID 167485029

Frequently Asked Questions

What is the IUPAC name of 5-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one (CID 172507243) is 5-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(-c3ccc(-c4c5ccccc5c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c5ccccc45)cc3)ccc21.
What is the InChIKey of 5-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is KZYZWJXYLXUJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N5O/c1-48-37-26-25-32(27-38(37)49(2)44(48)50)28-21-23-29(24-22-28)39-33-17-9-11-19-35(33)40(36-20-12-10-18-34(36)39)43-46-41(30-13-5-3-6-14-30)45-42(47-43)31-15-7-4-8-16-31/h3-27H,1-2H3.
What are the key properties of 5-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?
5-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 645.77 g/mol, XLogP of 9.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 172507243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).