1-[[2,4,5-tris(benzimidazol-1-ylmethyl)phenyl]methyl]benzimidazole

C38H30N8 — CID 90883303

IUPAC1-[[2,4,5-tris(benzimidazol-1-ylmethyl)phenyl]methyl]benzimidazole
SMILESc1ccc2c(c1)ncn2Cc1cc(Cn2cnc3ccccc32)c(Cn2cnc3ccccc32)cc1Cn1cnc2ccccc21
InChIInChI=1S/C38H30N8/c1-5-13-35-31(9-1)39-23-43(35)19-27-17-29(21-45-25-41-33-11-3-7-15-37(33)45)30(22-46-26-42-34-12-4-8-16-38(34)46)18-28(27)20-44-24-40-32-10-2-6-14-36(32)44/h1-18,23-26H,19-22H2
InChIKeyXDHUWAIZPMWUHD-UHFFFAOYSA-N
MW598.71 g/mol
LogP7.28
Rot. Bonds8

About 1-[[2,4,5-tris(benzimidazol-1-ylmethyl)phenyl]methyl]benzimidazole

1-[[2,4,5-tris(benzimidazol-1-ylmethyl)phenyl]methyl]benzimidazole (PubChem CID 90883303) has the molecular formula C38H30N8 and a molecular weight of 598.71 g/mol. Its IUPAC name is 1-[[2,4,5-tris(benzimidazol-1-ylmethyl)phenyl]methyl]benzimidazole.

Molecular Properties

Compound Name1-[[2,4,5-tris(benzimidazol-1-ylmethyl)phenyl]methyl]benzimidazole
PubChem CID90883303
Molecular FormulaC38H30N8
Molecular Weight598.71 g/mol
Exact Mass598.26
IUPAC Name1-[[2,4,5-tris(benzimidazol-1-ylmethyl)phenyl]methyl]benzimidazole
SMILESc1ccc2c(c1)ncn2Cc1cc(Cn2cnc3ccccc32)c(Cn2cnc3ccccc32)cc1Cn1cnc2ccccc21
InChIInChI=1S/C38H30N8/c1-5-13-35-31(9-1)39-23-43(35)19-27-17-29(21-45-25-41-33-11-3-7-15-37(33)45)30(22-46-26-42-34-12-4-8-16-38(34)46)18-28(27)20-44-24-40-32-10-2-6-14-36(32)44/h1-18,23-26H,19-22H2
InChIKeyXDHUWAIZPMWUHD-UHFFFAOYSA-N
XLogP7.28
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,4,5-tris(benzimidazol-1-ylmethyl)phenyl]methyl]benzimidazole?
The IUPAC name of 1-[[2,4,5-tris(benzimidazol-1-ylmethyl)phenyl]methyl]benzimidazole (CID 90883303) is 1-[[2,4,5-tris(benzimidazol-1-ylmethyl)phenyl]methyl]benzimidazole.
What is the SMILES notation for 1-[[2,4,5-tris(benzimidazol-1-ylmethyl)phenyl]methyl]benzimidazole?
The canonical SMILES for 1-[[2,4,5-tris(benzimidazol-1-ylmethyl)phenyl]methyl]benzimidazole is c1ccc2c(c1)ncn2Cc1cc(Cn2cnc3ccccc32)c(Cn2cnc3ccccc32)cc1Cn1cnc2ccccc21.
What is the InChIKey of 1-[[2,4,5-tris(benzimidazol-1-ylmethyl)phenyl]methyl]benzimidazole?
The InChIKey is XDHUWAIZPMWUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N8/c1-5-13-35-31(9-1)39-23-43(35)19-27-17-29(21-45-25-41-33-11-3-7-15-37(33)45)30(22-46-26-42-34-12-4-8-16-38(34)46)18-28(27)20-44-24-40-32-10-2-6-14-36(32)44/h1-18,23-26H,19-22H2.
What are the key properties of 1-[[2,4,5-tris(benzimidazol-1-ylmethyl)phenyl]methyl]benzimidazole?
1-[[2,4,5-tris(benzimidazol-1-ylmethyl)phenyl]methyl]benzimidazole has a molecular weight of 598.71 g/mol, XLogP of 7.28, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,4,5-tris(benzimidazol-1-ylmethyl)phenyl]methyl]benzimidazole is sourced from PubChem (CID 90883303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).