1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzimidazole

C36H21F6N5 — CID 155173845

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzimidazole
SMILESFC(F)(F)c1cc(-n2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)nc3ccccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C36H21F6N5/c37-35(38,39)26-19-27(36(40,41)42)21-28(20-26)47-30-14-8-7-13-29(30)43-34(47)25-17-15-24(16-18-25)33-45-31(22-9-3-1-4-10-22)44-32(46-33)23-11-5-2-6-12-23/h1-21H
InChIKeyXNMHJNNMYSNBKC-UHFFFAOYSA-N
MW637.59 g/mol
LogP9.92
Rot. Bonds5

About 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzimidazole

1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzimidazole (PubChem CID 155173845) has the molecular formula C36H21F6N5 and a molecular weight of 637.59 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzimidazole
PubChem CID155173845
Molecular FormulaC36H21F6N5
Molecular Weight637.59 g/mol
Exact Mass637.17
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzimidazole
SMILESFC(F)(F)c1cc(-n2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)nc3ccccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C36H21F6N5/c37-35(38,39)26-19-27(36(40,41)42)21-28(20-26)47-30-14-8-7-13-29(30)43-34(47)25-17-15-24(16-18-25)33-45-31(22-9-3-1-4-10-22)44-32(46-33)23-11-5-2-6-12-23/h1-21H
InChIKeyXNMHJNNMYSNBKC-UHFFFAOYSA-N
XLogP9.92
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.59
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylbenzimidazole
CID 155179256
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylbenzimidazol-1-yl)phenyl]-2-phenylbenzimidazole
CID 155173927
1-[4-[4,6-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzimidazole
CID 152919581
2-[3-methyl-5-(trifluoromethyl)phenyl]-1-[3-[4-[3-[2-[3-methyl-5-(trifluoromethyl)phenyl]benzimidazol-1-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazole
CID 155186086
2-[3-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]-5-[1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]benzimidazole
CID 155173885
2-[4-[4,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole
CID 155186062
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(4-methylphenyl)benzimidazol-1-yl]phenyl]-2-(4-methylphenyl)benzimidazole
CID 155173966
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-pyridin-4-ylbenzimidazole
CID 155173998
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(4-propan-2-ylphenyl)benzimidazol-1-yl]phenyl]-2-(4-propan-2-ylphenyl)benzimidazole
CID 155173829
1-phenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazole
CID 18629889
2-[3-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1-(3,5-difluorophenyl)benzimidazole
CID 155173980
1-[3-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-5-[2-(3-fluorophenyl)benzimidazol-1-yl]phenyl]-2-(3-fluorophenyl)benzimidazole
CID 155173981

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzimidazole?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzimidazole (CID 155173845) is 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzimidazole.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzimidazole?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzimidazole is FC(F)(F)c1cc(-n2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)nc3ccccc32)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzimidazole?
The InChIKey is XNMHJNNMYSNBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21F6N5/c37-35(38,39)26-19-27(36(40,41)42)21-28(20-26)47-30-14-8-7-13-29(30)43-34(47)25-17-15-24(16-18-25)33-45-31(22-9-3-1-4-10-22)44-32(46-33)23-11-5-2-6-12-23/h1-21H.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzimidazole?
1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzimidazole has a molecular weight of 637.59 g/mol, XLogP of 9.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 155173845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).