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

C45H28FN9 — CID 155185989

IUPAC2-[2-[4-(4-fluorophenyl)-6-[2-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole
SMILESFc1ccc(-c2nc(-c3ccccc3-c3nc4ccccc4n3-c3ccncc3)nc(-c3ccccc3-c3nc4ccccc4n3-c3ccncc3)n2)cc1
InChIInChI=1S/C45H28FN9/c46-30-19-17-29(18-20-30)41-51-42(33-9-1-3-11-35(33)44-49-37-13-5-7-15-39(37)54(44)31-21-25-47-26-22-31)53-43(52-41)34-10-2-4-12-36(34)45-50-38-14-6-8-16-40(38)55(45)32-23-27-48-28-24-32/h1-28H
InChIKeyISBSERATFNBYFA-UHFFFAOYSA-N
MW713.78 g/mol
LogP9.81
Rot. Bonds7

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

2-[2-[4-(4-fluorophenyl)-6-[2-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole (PubChem CID 155185989) has the molecular formula C45H28FN9 and a molecular weight of 713.78 g/mol. Its IUPAC name is 2-[2-[4-(4-fluorophenyl)-6-[2-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole.

Molecular Properties

Compound Name2-[2-[4-(4-fluorophenyl)-6-[2-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole
PubChem CID155185989
Molecular FormulaC45H28FN9
Molecular Weight713.78 g/mol
Exact Mass713.25
IUPAC Name2-[2-[4-(4-fluorophenyl)-6-[2-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole
SMILESFc1ccc(-c2nc(-c3ccccc3-c3nc4ccccc4n3-c3ccncc3)nc(-c3ccccc3-c3nc4ccccc4n3-c3ccncc3)n2)cc1
InChIInChI=1S/C45H28FN9/c46-30-19-17-29(18-20-30)41-51-42(33-9-1-3-11-35(33)44-49-37-13-5-7-15-39(37)54(44)31-21-25-47-26-22-31)53-43(52-41)34-10-2-4-12-36(34)45-50-38-14-6-8-16-40(38)55(45)32-23-27-48-28-24-32/h1-28H
InChIKeyISBSERATFNBYFA-UHFFFAOYSA-N
XLogP9.81
TPSA100.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.78
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-fluorophenyl)-6-[2-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole?
The IUPAC name of 2-[2-[4-(4-fluorophenyl)-6-[2-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole (CID 155185989) is 2-[2-[4-(4-fluorophenyl)-6-[2-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole.
What is the SMILES notation for 2-[2-[4-(4-fluorophenyl)-6-[2-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole?
The canonical SMILES for 2-[2-[4-(4-fluorophenyl)-6-[2-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole is Fc1ccc(-c2nc(-c3ccccc3-c3nc4ccccc4n3-c3ccncc3)nc(-c3ccccc3-c3nc4ccccc4n3-c3ccncc3)n2)cc1.
What is the InChIKey of 2-[2-[4-(4-fluorophenyl)-6-[2-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole?
The InChIKey is ISBSERATFNBYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28FN9/c46-30-19-17-29(18-20-30)41-51-42(33-9-1-3-11-35(33)44-49-37-13-5-7-15-39(37)54(44)31-21-25-47-26-22-31)53-43(52-41)34-10-2-4-12-36(34)45-50-38-14-6-8-16-40(38)55(45)32-23-27-48-28-24-32/h1-28H.
What are the key properties of 2-[2-[4-(4-fluorophenyl)-6-[2-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole?
2-[2-[4-(4-fluorophenyl)-6-[2-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole has a molecular weight of 713.78 g/mol, XLogP of 9.81, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-fluorophenyl)-6-[2-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole is sourced from PubChem (CID 155185989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).