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

C39H31N5O — CID 167485545

IUPAC4-[4-[4-(9,9-dimethylfluoren-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(C)C)n4)cc3)cccc21
InChIInChI=1S/C39H31N5O/c1-39(2)30-17-9-8-14-28(30)33-29(16-10-18-31(33)39)37-41-35(25-12-6-5-7-13-25)40-36(42-37)26-22-20-24(21-23-26)27-15-11-19-32-34(27)44(4)38(45)43(32)3/h5-23H,1-4H3
InChIKeyUZHUHZRFSUJSNV-UHFFFAOYSA-N
MW585.71 g/mol
LogP8.04
Rot. Bonds4

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

4-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 167485545) has the molecular formula C39H31N5O and a molecular weight of 585.71 g/mol. Its IUPAC name is 4-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name4-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID167485545
Molecular FormulaC39H31N5O
Molecular Weight585.71 g/mol
Exact Mass585.25
IUPAC Name4-[4-[4-(9,9-dimethylfluoren-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(C)C)n4)cc3)cccc21
InChIInChI=1S/C39H31N5O/c1-39(2)30-17-9-8-14-28(30)33-29(16-10-18-31(33)39)37-41-35(25-12-6-5-7-13-25)40-36(42-37)26-22-20-24(21-23-26)27-15-11-19-32-34(27)44(4)38(45)43(32)3/h5-23H,1-4H3
InChIKeyUZHUHZRFSUJSNV-UHFFFAOYSA-N
XLogP8.04
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507540
1,3-dimethyl-4-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
CID 172507321
4-[4-[2-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507115
1,3-dimethyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzimidazol-2-one
CID 172507249
5-[3-[4-(9,9-dimethyl-5-phenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507756
4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507596
2-(9,9-dimethylfluoren-4-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 146632838
2,4-bis(9,9-dimethylfluoren-4-yl)-6-(4-methylphenyl)-1,3,5-triazine
CID 126543875
5-[4-[6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507328
2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-methylbenzimidazole
CID 118688205
2-[4-(9,9-dimethylfluoren-4-yl)phenyl]-4-(3,4-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 175619642
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-dimethylfluoren-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-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one (CID 167485545) is 4-[4-[4-(9,9-dimethylfluoren-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-dimethylfluoren-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-dimethylfluoren-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(C)C)n4)cc3)cccc21.
What is the InChIKey of 4-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is UZHUHZRFSUJSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N5O/c1-39(2)30-17-9-8-14-28(30)33-29(16-10-18-31(33)39)37-41-35(25-12-6-5-7-13-25)40-36(42-37)26-22-20-24(21-23-26)27-15-11-19-32-34(27)44(4)38(45)43(32)3/h5-23H,1-4H3.
What are the key properties of 4-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?
4-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 585.71 g/mol, XLogP of 8.04, 4 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-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 167485545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).