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

C45H27F2N9 — CID 155173989

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

2-[3-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-5-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1-pyridin-3-ylbenzimidazole (PubChem CID 155173989) has the molecular formula C45H27F2N9 and a molecular weight of 731.77 g/mol. Its IUPAC name is 2-[3-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-5-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1-pyridin-3-ylbenzimidazole.

Molecular Properties

• Compound Name: 2-[3-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-5-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1-pyridin-3-ylbenzimidazole
• PubChem CID: 155173989
• Molecular Formula: C45H27F2N9
• Molecular Weight: 731.77 g/mol
• Exact Mass: 731.24
• IUPAC Name: 2-[3-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-5-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1-pyridin-3-ylbenzimidazole
• SMILES: Fc1ccc(-c2nc(-c3ccc(F)cc3)nc(-c3cc(-c4nc5ccccc5n4-c4cccnc4)cc(-c4nc5ccccc5n4-c4cccnc4)c3)n2)cc1
• InChI: InChI=1S/C45H27F2N9/c46-33-17-13-28(14-18-33)41-52-42(29-15-19-34(47)20-16-29)54-43(53-41)30-23-31(44-50-37-9-1-3-11-39(37)55(44)35-7-5-21-48-26-35)25-32(24-30)45-51-38-10-2-4-12-40(38)56(45)36-8-6-22-49-27-36/h1-27H
• InChIKey: QIHQDJCZOJALQU-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 100.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.77
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-5-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1-pyridin-3-ylbenzimidazole?

The IUPAC name of 2-[3-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-5-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1-pyridin-3-ylbenzimidazole (CID 155173989) is 2-[3-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-5-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1-pyridin-3-ylbenzimidazole.

What is the SMILES notation for 2-[3-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-5-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1-pyridin-3-ylbenzimidazole?

The canonical SMILES for 2-[3-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-5-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1-pyridin-3-ylbenzimidazole is Fc1ccc(-c2nc(-c3ccc(F)cc3)nc(-c3cc(-c4nc5ccccc5n4-c4cccnc4)cc(-c4nc5ccccc5n4-c4cccnc4)c3)n2)cc1.

What is the InChIKey of 2-[3-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-5-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1-pyridin-3-ylbenzimidazole?

The InChIKey is QIHQDJCZOJALQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27F2N9/c46-33-17-13-28(14-18-33)41-52-42(29-15-19-34(47)20-16-29)54-43(53-41)30-23-31(44-50-37-9-1-3-11-39(37)55(44)35-7-5-21-48-26-35)25-32(24-30)45-51-38-10-2-4-12-40(38)56(45)36-8-6-22-49-27-36/h1-27H.

What are the key properties of 2-[3-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-5-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1-pyridin-3-ylbenzimidazole?

2-[3-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-5-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1-pyridin-3-ylbenzimidazole has a molecular weight of 731.77 g/mol, XLogP of 9.95, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-5-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1-pyridin-3-ylbenzimidazole is sourced from PubChem (CID 155173989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).