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

C60H36F3N9 — CID 155185990

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

1-[3-[4,6-bis[3-[2-(4-fluorophenyl)benzimidazol-1-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-2-(4-fluorophenyl)benzimidazole (PubChem CID 155185990) has the molecular formula C60H36F3N9 and a molecular weight of 940.01 g/mol. Its IUPAC name is 1-[3-[4,6-bis[3-[2-(4-fluorophenyl)benzimidazol-1-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-2-(4-fluorophenyl)benzimidazole.

Molecular Properties

• Compound Name: 1-[3-[4,6-bis[3-[2-(4-fluorophenyl)benzimidazol-1-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-2-(4-fluorophenyl)benzimidazole
• PubChem CID: 155185990
• Molecular Formula: C60H36F3N9
• Molecular Weight: 940.01 g/mol
• Exact Mass: 939.30
• IUPAC Name: 1-[3-[4,6-bis[3-[2-(4-fluorophenyl)benzimidazol-1-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-2-(4-fluorophenyl)benzimidazole
• SMILES: Fc1ccc(-c2nc3ccccc3n2-c2cccc(-c3nc(-c4cccc(-n5c(-c6ccc(F)cc6)nc6ccccc65)c4)nc(-c4cccc(-n5c(-c6ccc(F)cc6)nc6ccccc65)c4)n3)c2)cc1
• InChI: InChI=1S/C60H36F3N9/c61-43-28-22-37(23-29-43)58-64-49-16-1-4-19-52(49)70(58)46-13-7-10-40(34-46)55-67-56(41-11-8-14-47(35-41)71-53-20-5-2-17-50(53)65-59(71)38-24-30-44(62)31-25-38)69-57(68-55)42-12-9-15-48(36-42)72-54-21-6-3-18-51(54)66-60(72)39-26-32-45(63)33-27-39/h1-36H
• InChIKey: KOROUFBVNWOTOL-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 92.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.01
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[3-[4,6-bis[3-[2-(4-fluorophenyl)benzimidazol-1-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-2-(4-fluorophenyl)benzimidazole (CID 155185990) is 1-[3-[4,6-bis[3-[2-(4-fluorophenyl)benzimidazol-1-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-2-(4-fluorophenyl)benzimidazole.

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

The canonical SMILES for 1-[3-[4,6-bis[3-[2-(4-fluorophenyl)benzimidazol-1-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-2-(4-fluorophenyl)benzimidazole is Fc1ccc(-c2nc3ccccc3n2-c2cccc(-c3nc(-c4cccc(-n5c(-c6ccc(F)cc6)nc6ccccc65)c4)nc(-c4cccc(-n5c(-c6ccc(F)cc6)nc6ccccc65)c4)n3)c2)cc1.

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

The InChIKey is KOROUFBVNWOTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36F3N9/c61-43-28-22-37(23-29-43)58-64-49-16-1-4-19-52(49)70(58)46-13-7-10-40(34-46)55-67-56(41-11-8-14-47(35-41)71-53-20-5-2-17-50(53)65-59(71)38-24-30-44(62)31-25-38)69-57(68-55)42-12-9-15-48(36-42)72-54-21-6-3-18-51(54)66-60(72)39-26-32-45(63)33-27-39/h1-36H.

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

1-[3-[4,6-bis[3-[2-(4-fluorophenyl)benzimidazol-1-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-2-(4-fluorophenyl)benzimidazole has a molecular weight of 940.01 g/mol, XLogP of 14.31, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4,6-bis[3-[2-(4-fluorophenyl)benzimidazol-1-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-2-(4-fluorophenyl)benzimidazole is sourced from PubChem (CID 155185990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).