2-(3,4-dimethoxyphenyl)-6-[6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-benzimidazole

C32H29FN6O2 — CID 90682042

IUPAC2-(3,4-dimethoxyphenyl)-6-[6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-benzimidazole
SMILESCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(c7ccc(F)cc7)CC6)cc5[nH]4)cc3[nH]2)cc1OC
InChIInChI=1S/C32H29FN6O2/c1-40-29-12-4-21(18-30(29)41-2)32-34-25-10-3-20(17-27(25)36-32)31-35-26-11-9-24(19-28(26)37-31)39-15-13-38(14-16-39)23-7-5-22(33)6-8-23/h3-12,17-19H,13-16H2,1-2H3,(H,34,36)(H,35,37)
InChIKeySJFYMIMJEODTNG-UHFFFAOYSA-N
MW548.62 g/mol
LogP6.26
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-6-[6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-benzimidazole

2-(3,4-dimethoxyphenyl)-6-[6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-benzimidazole (PubChem CID 90682042) has the molecular formula C32H29FN6O2 and a molecular weight of 548.62 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-6-[6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-6-[6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-benzimidazole
PubChem CID90682042
Molecular FormulaC32H29FN6O2
Molecular Weight548.62 g/mol
Exact Mass548.23
IUPAC Name2-(3,4-dimethoxyphenyl)-6-[6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-benzimidazole
SMILESCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(c7ccc(F)cc7)CC6)cc5[nH]4)cc3[nH]2)cc1OC
InChIInChI=1S/C32H29FN6O2/c1-40-29-12-4-21(18-30(29)41-2)32-34-25-10-3-20(17-27(25)36-32)31-35-26-11-9-24(19-28(26)37-31)39-15-13-38(14-16-39)23-7-5-22(33)6-8-23/h3-12,17-19H,13-16H2,1-2H3,(H,34,36)(H,35,37)
InChIKeySJFYMIMJEODTNG-UHFFFAOYSA-N
XLogP6.26
TPSA82.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-6-[6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-benzimidazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-6-[6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-benzimidazole (CID 90682042) is 2-(3,4-dimethoxyphenyl)-6-[6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-6-[6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-6-[6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-benzimidazole is COc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(c7ccc(F)cc7)CC6)cc5[nH]4)cc3[nH]2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-6-[6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-benzimidazole?
The InChIKey is SJFYMIMJEODTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O2/c1-40-29-12-4-21(18-30(29)41-2)32-34-25-10-3-20(17-27(25)36-32)31-35-26-11-9-24(19-28(26)37-31)39-15-13-38(14-16-39)23-7-5-22(33)6-8-23/h3-12,17-19H,13-16H2,1-2H3,(H,34,36)(H,35,37).
What are the key properties of 2-(3,4-dimethoxyphenyl)-6-[6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-benzimidazole?
2-(3,4-dimethoxyphenyl)-6-[6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-benzimidazole has a molecular weight of 548.62 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-6-[6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-benzimidazole is sourced from PubChem (CID 90682042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).