2-[3,5-bis[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole

C48H27F4N9 — CID 155179345

IUPAC2-[3,5-bis[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole
SMILESFc1ccc(-c2nc(-c3ccc(F)cc3)nc(-c3cc(-c4nc(-c5ccc(F)cc5)nc(-c5ccc(F)cc5)n4)cc(-c4nc5ccccc5n4-c4ccncc4)c3)n2)cc1
InChIInChI=1S/C48H27F4N9/c49-35-13-5-28(6-14-35)42-55-43(29-7-15-36(50)16-8-29)58-46(57-42)32-25-33(27-34(26-32)48-54-40-3-1-2-4-41(40)61(48)39-21-23-53-24-22-39)47-59-44(30-9-17-37(51)18-10-30)56-45(60-47)31-11-19-38(52)20-12-31/h1-27H
InChIKeyFMOROZRNXJHMRU-UHFFFAOYSA-N
MW805.80 g/mol
LogP11.02
Rot. Bonds8

About 2-[3,5-bis[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole

2-[3,5-bis[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole (PubChem CID 155179345) has the molecular formula C48H27F4N9 and a molecular weight of 805.80 g/mol. Its IUPAC name is 2-[3,5-bis[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole.

Molecular Properties

Compound Name2-[3,5-bis[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole
PubChem CID155179345
Molecular FormulaC48H27F4N9
Molecular Weight805.80 g/mol
Exact Mass805.23
IUPAC Name2-[3,5-bis[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole
SMILESFc1ccc(-c2nc(-c3ccc(F)cc3)nc(-c3cc(-c4nc(-c5ccc(F)cc5)nc(-c5ccc(F)cc5)n4)cc(-c4nc5ccccc5n4-c4ccncc4)c3)n2)cc1
InChIInChI=1S/C48H27F4N9/c49-35-13-5-28(6-14-35)42-55-43(29-7-15-36(50)16-8-29)58-46(57-42)32-25-33(27-34(26-32)48-54-40-3-1-2-4-41(40)61(48)39-21-23-53-24-22-39)47-59-44(30-9-17-37(51)18-10-30)56-45(60-47)31-11-19-38(52)20-12-31/h1-27H
InChIKeyFMOROZRNXJHMRU-UHFFFAOYSA-N
XLogP11.02
TPSA108.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.80
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-pyridin-4-ylbenzimidazole
CID 155173998
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
2-[4-[4,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole
CID 155186062
2-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-pyridin-3-ylbenzimidazole
CID 155179347
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1-pyridin-3-ylbenzimidazole
CID 155173902
1-(4-fluorophenyl)-2-(4-methylphenyl)benzimidazole
CID 95930125
1-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylbenzimidazole
CID 155179256
1-[4-[4,6-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzimidazole
CID 152919581
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
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylbenzimidazol-1-yl)phenyl]-2-phenylbenzimidazole
CID 155173927
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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole?
The IUPAC name of 2-[3,5-bis[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole (CID 155179345) is 2-[3,5-bis[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole.
What is the SMILES notation for 2-[3,5-bis[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole?
The canonical SMILES for 2-[3,5-bis[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole is Fc1ccc(-c2nc(-c3ccc(F)cc3)nc(-c3cc(-c4nc(-c5ccc(F)cc5)nc(-c5ccc(F)cc5)n4)cc(-c4nc5ccccc5n4-c4ccncc4)c3)n2)cc1.
What is the InChIKey of 2-[3,5-bis[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole?
The InChIKey is FMOROZRNXJHMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27F4N9/c49-35-13-5-28(6-14-35)42-55-43(29-7-15-36(50)16-8-29)58-46(57-42)32-25-33(27-34(26-32)48-54-40-3-1-2-4-41(40)61(48)39-21-23-53-24-22-39)47-59-44(30-9-17-37(51)18-10-30)56-45(60-47)31-11-19-38(52)20-12-31/h1-27H.
What are the key properties of 2-[3,5-bis[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole?
2-[3,5-bis[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole has a molecular weight of 805.80 g/mol, XLogP of 11.02, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole is sourced from PubChem (CID 155179345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).