2-(4-ethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole

C31H29N7O — CID 90682050

IUPAC2-(4-ethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
SMILESCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(c7ccncc7)CC6)cc5[nH]4)cc3[nH]2)cc1
InChIInChI=1S/C31H29N7O/c1-2-39-25-7-3-21(4-8-25)30-33-26-9-5-22(19-28(26)35-30)31-34-27-10-6-24(20-29(27)36-31)38-17-15-37(16-18-38)23-11-13-32-14-12-23/h3-14,19-20H,2,15-18H2,1H3,(H,33,35)(H,34,36)
InChIKeyVQRJMJSKWYMBDP-UHFFFAOYSA-N
MW515.62 g/mol
LogP5.89
Rot. Bonds6

About 2-(4-ethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole

2-(4-ethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole (PubChem CID 90682050) has the molecular formula C31H29N7O and a molecular weight of 515.62 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
PubChem CID90682050
Molecular FormulaC31H29N7O
Molecular Weight515.62 g/mol
Exact Mass515.24
IUPAC Name2-(4-ethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
SMILESCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(c7ccncc7)CC6)cc5[nH]4)cc3[nH]2)cc1
InChIInChI=1S/C31H29N7O/c1-2-39-25-7-3-21(4-8-25)30-33-26-9-5-22(19-28(26)35-30)31-34-27-10-6-24(20-29(27)36-31)38-17-15-37(16-18-38)23-11-13-32-14-12-23/h3-14,19-20H,2,15-18H2,1H3,(H,33,35)(H,34,36)
InChIKeyVQRJMJSKWYMBDP-UHFFFAOYSA-N
XLogP5.89
TPSA85.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
The IUPAC name of 2-(4-ethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole (CID 90682050) is 2-(4-ethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(4-ethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-(4-ethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole is CCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(c7ccncc7)CC6)cc5[nH]4)cc3[nH]2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
The InChIKey is VQRJMJSKWYMBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O/c1-2-39-25-7-3-21(4-8-25)30-33-26-9-5-22(19-28(26)35-30)31-34-27-10-6-24(20-29(27)36-31)38-17-15-37(16-18-38)23-11-13-32-14-12-23/h3-14,19-20H,2,15-18H2,1H3,(H,33,35)(H,34,36).
What are the key properties of 2-(4-ethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
2-(4-ethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole has a molecular weight of 515.62 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole is sourced from PubChem (CID 90682050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).