1-(pyridin-4-ylmethyl)-2-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]benzimidazole

C52H40N12 — CID 139061765

IUPAC1-(pyridin-4-ylmethyl)-2-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]benzimidazole
SMILESc1ccc2c(c1)nc(-c1nc3ccccc3n1Cc1ccncc1)n2Cc1ccncc1.c1ccc2c(c1)nc(-c1nc3ccccc3n1Cc1ccncc1)n2Cc1ccncc1
InChIInChI=1S/2C26H20N6/c2*1-3-7-23-21(5-1)29-25(31(23)17-19-9-13-27-14-10-19)26-30-22-6-2-4-8-24(22)32(26)18-20-11-15-28-16-12-20/h2*1-16H,17-18H2
InChIKeyYMTIHSMTKTYWPD-UHFFFAOYSA-N
MW832.98 g/mol
LogP9.88
Rot. Bonds10

About 1-(pyridin-4-ylmethyl)-2-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]benzimidazole

1-(pyridin-4-ylmethyl)-2-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]benzimidazole (PubChem CID 139061765) has the molecular formula C52H40N12 and a molecular weight of 832.98 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)-2-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]benzimidazole.

Molecular Properties

Compound Name1-(pyridin-4-ylmethyl)-2-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]benzimidazole
PubChem CID139061765
Molecular FormulaC52H40N12
Molecular Weight832.98 g/mol
Exact Mass832.35
IUPAC Name1-(pyridin-4-ylmethyl)-2-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]benzimidazole
SMILESc1ccc2c(c1)nc(-c1nc3ccccc3n1Cc1ccncc1)n2Cc1ccncc1.c1ccc2c(c1)nc(-c1nc3ccccc3n1Cc1ccncc1)n2Cc1ccncc1
InChIInChI=1S/2C26H20N6/c2*1-3-7-23-21(5-1)29-25(31(23)17-19-9-13-27-14-10-19)26-30-22-6-2-4-8-24(22)32(26)18-20-11-15-28-16-12-20/h2*1-16H,17-18H2
InChIKeyYMTIHSMTKTYWPD-UHFFFAOYSA-N
XLogP9.88
TPSA122.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.98
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-4-ylmethyl)-2-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]benzimidazole?
The IUPAC name of 1-(pyridin-4-ylmethyl)-2-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]benzimidazole (CID 139061765) is 1-(pyridin-4-ylmethyl)-2-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]benzimidazole.
What is the SMILES notation for 1-(pyridin-4-ylmethyl)-2-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]benzimidazole?
The canonical SMILES for 1-(pyridin-4-ylmethyl)-2-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]benzimidazole is c1ccc2c(c1)nc(-c1nc3ccccc3n1Cc1ccncc1)n2Cc1ccncc1.c1ccc2c(c1)nc(-c1nc3ccccc3n1Cc1ccncc1)n2Cc1ccncc1.
What is the InChIKey of 1-(pyridin-4-ylmethyl)-2-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]benzimidazole?
The InChIKey is YMTIHSMTKTYWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H20N6/c2*1-3-7-23-21(5-1)29-25(31(23)17-19-9-13-27-14-10-19)26-30-22-6-2-4-8-24(22)32(26)18-20-11-15-28-16-12-20/h2*1-16H,17-18H2.
What are the key properties of 1-(pyridin-4-ylmethyl)-2-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]benzimidazole?
1-(pyridin-4-ylmethyl)-2-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]benzimidazole has a molecular weight of 832.98 g/mol, XLogP of 9.88, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-ylmethyl)-2-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]benzimidazole is sourced from PubChem (CID 139061765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).