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

C49H35N5O — CID 172507540

IUPAC4-[4-[4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)n4)cc3)cccc21
InChIInChI=1S/C49H35N5O/c1-53-42-27-15-23-37(44(42)54(2)48(53)55)32-28-30-34(31-29-32)46-50-45(33-16-6-3-7-17-33)51-47(52-46)39-24-14-26-41-43(39)38-22-12-13-25-40(38)49(41,35-18-8-4-9-19-35)36-20-10-5-11-21-36/h3-31H,1-2H3
InChIKeyVJGWIPJSXGFBDK-UHFFFAOYSA-N
MW709.85 g/mol
LogP10.09
Rot. Bonds6

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

4-[4-[4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 172507540) has the molecular formula C49H35N5O and a molecular weight of 709.85 g/mol. Its IUPAC name is 4-[4-[4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name4-[4-[4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID172507540
Molecular FormulaC49H35N5O
Molecular Weight709.85 g/mol
Exact Mass709.28
IUPAC Name4-[4-[4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)n4)cc3)cccc21
InChIInChI=1S/C49H35N5O/c1-53-42-27-15-23-37(44(42)54(2)48(53)55)32-28-30-34(31-29-32)46-50-45(33-16-6-3-7-17-33)51-47(52-46)39-24-14-26-41-43(39)38-22-12-13-25-40(38)49(41,35-18-8-4-9-19-35)36-20-10-5-11-21-36/h3-31H,1-2H3
InChIKeyVJGWIPJSXGFBDK-UHFFFAOYSA-N
XLogP10.09
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.85
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485545
1,3-dimethyl-4-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
CID 172507321
5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507661
1,3-dimethyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzimidazol-2-one
CID 172507249
4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507596
2-(4-chlorophenyl)-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 167485394
9-[4-[4-(9,9-diphenylfluoren-4-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 126543721
5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485527
2-(9,9-diphenylfluoren-2-yl)-4,6-diphenyl-1,3,5-triazine;2-(9,9-diphenylfluoren-2-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(9,9-diphenylfluoren-4-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 160879933
4-[4-[10-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485247
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 155765178
1,3-dimethyl-4-[3-[6-(2-phenylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzimidazol-2-one
CID 172507204

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 4-[4-[4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one (CID 172507540) is 4-[4-[4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 4-[4-[4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 4-[4-[4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)n4)cc3)cccc21.
What is the InChIKey of 4-[4-[4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is VJGWIPJSXGFBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N5O/c1-53-42-27-15-23-37(44(42)54(2)48(53)55)32-28-30-34(31-29-32)46-50-45(33-16-6-3-7-17-33)51-47(52-46)39-24-14-26-41-43(39)38-22-12-13-25-40(38)49(41,35-18-8-4-9-19-35)36-20-10-5-11-21-36/h3-31H,1-2H3.
What are the key properties of 4-[4-[4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?
4-[4-[4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 709.85 g/mol, XLogP of 10.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 172507540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).