2-phenyl-1-[[4-[(2-phenylbenzimidazol-1-yl)methyl]piperazin-1-yl]methyl]benzimidazole

C32H30N6 — CID 3056025

IUPAC2-phenyl-1-[[4-[(2-phenylbenzimidazol-1-yl)methyl]piperazin-1-yl]methyl]benzimidazole
SMILESc1ccc(-c2nc3ccccc3n2CN2CCN(Cn3c(-c4ccccc4)nc4ccccc43)CC2)cc1
InChIInChI=1S/C32H30N6/c1-3-11-25(12-4-1)31-33-27-15-7-9-17-29(27)37(31)23-35-19-21-36(22-20-35)24-38-30-18-10-8-16-28(30)34-32(38)26-13-5-2-6-14-26/h1-18H,19-24H2
InChIKeyWJDHXJMCPBBIIA-UHFFFAOYSA-N
MW498.63 g/mol
LogP5.95
Rot. Bonds6

About 2-phenyl-1-[[4-[(2-phenylbenzimidazol-1-yl)methyl]piperazin-1-yl]methyl]benzimidazole

2-phenyl-1-[[4-[(2-phenylbenzimidazol-1-yl)methyl]piperazin-1-yl]methyl]benzimidazole (PubChem CID 3056025) has the molecular formula C32H30N6 and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-phenyl-1-[[4-[(2-phenylbenzimidazol-1-yl)methyl]piperazin-1-yl]methyl]benzimidazole.

Molecular Properties

Compound Name2-phenyl-1-[[4-[(2-phenylbenzimidazol-1-yl)methyl]piperazin-1-yl]methyl]benzimidazole
PubChem CID3056025
Molecular FormulaC32H30N6
Molecular Weight498.63 g/mol
Exact Mass498.25
IUPAC Name2-phenyl-1-[[4-[(2-phenylbenzimidazol-1-yl)methyl]piperazin-1-yl]methyl]benzimidazole
SMILESc1ccc(-c2nc3ccccc3n2CN2CCN(Cn3c(-c4ccccc4)nc4ccccc43)CC2)cc1
InChIInChI=1S/C32H30N6/c1-3-11-25(12-4-1)31-33-27-15-7-9-17-29(27)37(31)23-35-19-21-36(22-20-35)24-38-30-18-10-8-16-28(30)34-32(38)26-13-5-2-6-14-26/h1-18H,19-24H2
InChIKeyWJDHXJMCPBBIIA-UHFFFAOYSA-N
XLogP5.95
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[[4-[(2-phenylbenzimidazol-1-yl)methyl]piperazin-1-yl]methyl]benzimidazole?
The IUPAC name of 2-phenyl-1-[[4-[(2-phenylbenzimidazol-1-yl)methyl]piperazin-1-yl]methyl]benzimidazole (CID 3056025) is 2-phenyl-1-[[4-[(2-phenylbenzimidazol-1-yl)methyl]piperazin-1-yl]methyl]benzimidazole.
What is the SMILES notation for 2-phenyl-1-[[4-[(2-phenylbenzimidazol-1-yl)methyl]piperazin-1-yl]methyl]benzimidazole?
The canonical SMILES for 2-phenyl-1-[[4-[(2-phenylbenzimidazol-1-yl)methyl]piperazin-1-yl]methyl]benzimidazole is c1ccc(-c2nc3ccccc3n2CN2CCN(Cn3c(-c4ccccc4)nc4ccccc43)CC2)cc1.
What is the InChIKey of 2-phenyl-1-[[4-[(2-phenylbenzimidazol-1-yl)methyl]piperazin-1-yl]methyl]benzimidazole?
The InChIKey is WJDHXJMCPBBIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6/c1-3-11-25(12-4-1)31-33-27-15-7-9-17-29(27)37(31)23-35-19-21-36(22-20-35)24-38-30-18-10-8-16-28(30)34-32(38)26-13-5-2-6-14-26/h1-18H,19-24H2.
What are the key properties of 2-phenyl-1-[[4-[(2-phenylbenzimidazol-1-yl)methyl]piperazin-1-yl]methyl]benzimidazole?
2-phenyl-1-[[4-[(2-phenylbenzimidazol-1-yl)methyl]piperazin-1-yl]methyl]benzimidazole has a molecular weight of 498.63 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[[4-[(2-phenylbenzimidazol-1-yl)methyl]piperazin-1-yl]methyl]benzimidazole is sourced from PubChem (CID 3056025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).