5-[3-(1H-imidazol-5-yl)-3-(6-phenyl-3-pyridinyl)propyl]-1-[1-(6-phenyl-3-pyridinyl)propyl]benzimidazole

C38H34N6 — CID 153076649

IUPAC5-[3-(1H-imidazol-5-yl)-3-(6-phenyl-3-pyridinyl)propyl]-1-[1-(6-phenyl-3-pyridinyl)propyl]benzimidazole
SMILESCCC(c1ccc(-c2ccccc2)nc1)n1cnc2cc(CCC(c3ccc(-c4ccccc4)nc3)c3cnc[nH]3)ccc21
InChIInChI=1S/C38H34N6/c1-2-37(31-16-19-34(41-23-31)29-11-7-4-8-12-29)44-26-43-35-21-27(14-20-38(35)44)13-17-32(36-24-39-25-42-36)30-15-18-33(40-22-30)28-9-5-3-6-10-28/h3-12,14-16,18-26,32,37H,2,13,17H2,1H3,(H,39,42)
InChIKeyVMKYOCPPVGEXHZ-UHFFFAOYSA-N
MW574.73 g/mol
LogP8.65
Rot. Bonds10

About 5-[3-(1H-imidazol-5-yl)-3-(6-phenyl-3-pyridinyl)propyl]-1-[1-(6-phenyl-3-pyridinyl)propyl]benzimidazole

5-[3-(1H-imidazol-5-yl)-3-(6-phenyl-3-pyridinyl)propyl]-1-[1-(6-phenyl-3-pyridinyl)propyl]benzimidazole (PubChem CID 153076649) has the molecular formula C38H34N6 and a molecular weight of 574.73 g/mol. Its IUPAC name is 5-[3-(1H-imidazol-5-yl)-3-(6-phenyl-3-pyridinyl)propyl]-1-[1-(6-phenyl-3-pyridinyl)propyl]benzimidazole.

Molecular Properties

Compound Name5-[3-(1H-imidazol-5-yl)-3-(6-phenyl-3-pyridinyl)propyl]-1-[1-(6-phenyl-3-pyridinyl)propyl]benzimidazole
PubChem CID153076649
Molecular FormulaC38H34N6
Molecular Weight574.73 g/mol
Exact Mass574.28
IUPAC Name5-[3-(1H-imidazol-5-yl)-3-(6-phenyl-3-pyridinyl)propyl]-1-[1-(6-phenyl-3-pyridinyl)propyl]benzimidazole
SMILESCCC(c1ccc(-c2ccccc2)nc1)n1cnc2cc(CCC(c3ccc(-c4ccccc4)nc3)c3cnc[nH]3)ccc21
InChIInChI=1S/C38H34N6/c1-2-37(31-16-19-34(41-23-31)29-11-7-4-8-12-29)44-26-43-35-21-27(14-20-38(35)44)13-17-32(36-24-39-25-42-36)30-15-18-33(40-22-30)28-9-5-3-6-10-28/h3-12,14-16,18-26,32,37H,2,13,17H2,1H3,(H,39,42)
InChIKeyVMKYOCPPVGEXHZ-UHFFFAOYSA-N
XLogP8.65
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1H-imidazol-5-yl)-3-(6-phenyl-3-pyridinyl)propyl]-1-[1-(6-phenyl-3-pyridinyl)propyl]benzimidazole?
The IUPAC name of 5-[3-(1H-imidazol-5-yl)-3-(6-phenyl-3-pyridinyl)propyl]-1-[1-(6-phenyl-3-pyridinyl)propyl]benzimidazole (CID 153076649) is 5-[3-(1H-imidazol-5-yl)-3-(6-phenyl-3-pyridinyl)propyl]-1-[1-(6-phenyl-3-pyridinyl)propyl]benzimidazole.
What is the SMILES notation for 5-[3-(1H-imidazol-5-yl)-3-(6-phenyl-3-pyridinyl)propyl]-1-[1-(6-phenyl-3-pyridinyl)propyl]benzimidazole?
The canonical SMILES for 5-[3-(1H-imidazol-5-yl)-3-(6-phenyl-3-pyridinyl)propyl]-1-[1-(6-phenyl-3-pyridinyl)propyl]benzimidazole is CCC(c1ccc(-c2ccccc2)nc1)n1cnc2cc(CCC(c3ccc(-c4ccccc4)nc3)c3cnc[nH]3)ccc21.
What is the InChIKey of 5-[3-(1H-imidazol-5-yl)-3-(6-phenyl-3-pyridinyl)propyl]-1-[1-(6-phenyl-3-pyridinyl)propyl]benzimidazole?
The InChIKey is VMKYOCPPVGEXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N6/c1-2-37(31-16-19-34(41-23-31)29-11-7-4-8-12-29)44-26-43-35-21-27(14-20-38(35)44)13-17-32(36-24-39-25-42-36)30-15-18-33(40-22-30)28-9-5-3-6-10-28/h3-12,14-16,18-26,32,37H,2,13,17H2,1H3,(H,39,42).
What are the key properties of 5-[3-(1H-imidazol-5-yl)-3-(6-phenyl-3-pyridinyl)propyl]-1-[1-(6-phenyl-3-pyridinyl)propyl]benzimidazole?
5-[3-(1H-imidazol-5-yl)-3-(6-phenyl-3-pyridinyl)propyl]-1-[1-(6-phenyl-3-pyridinyl)propyl]benzimidazole has a molecular weight of 574.73 g/mol, XLogP of 8.65, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1H-imidazol-5-yl)-3-(6-phenyl-3-pyridinyl)propyl]-1-[1-(6-phenyl-3-pyridinyl)propyl]benzimidazole is sourced from PubChem (CID 153076649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).