2-[[4,7-bis(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole

C30H33N9 — CID 22498095

IUPAC2-[[4,7-bis(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(CN3CCN(Cc4nc5ccccc5[nH]4)CCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1
InChIInChI=1S/C30H33N9/c1-2-8-23-22(7-1)31-28(32-23)19-37-13-15-38(20-29-33-24-9-3-4-10-25(24)34-29)17-18-39(16-14-37)21-30-35-26-11-5-6-12-27(26)36-30/h1-12H,13-21H2,(H,31,32)(H,33,34)(H,35,36)
InChIKeyBIQWTXKFDKEPKW-UHFFFAOYSA-N
MW519.66 g/mol
LogP4.14
Rot. Bonds6

About 2-[[4,7-bis(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole

2-[[4,7-bis(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole (PubChem CID 22498095) has the molecular formula C30H33N9 and a molecular weight of 519.66 g/mol. Its IUPAC name is 2-[[4,7-bis(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4,7-bis(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole
PubChem CID22498095
Molecular FormulaC30H33N9
Molecular Weight519.66 g/mol
Exact Mass519.29
IUPAC Name2-[[4,7-bis(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(CN3CCN(Cc4nc5ccccc5[nH]4)CCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1
InChIInChI=1S/C30H33N9/c1-2-8-23-22(7-1)31-28(32-23)19-37-13-15-38(20-29-33-24-9-3-4-10-25(24)34-29)17-18-39(16-14-37)21-30-35-26-11-5-6-12-27(26)36-30/h1-12H,13-21H2,(H,31,32)(H,33,34)(H,35,36)
InChIKeyBIQWTXKFDKEPKW-UHFFFAOYSA-N
XLogP4.14
TPSA95.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.66
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[4,7-bis(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4,7-bis(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole?
The IUPAC name of 2-[[4,7-bis(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole (CID 22498095) is 2-[[4,7-bis(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4,7-bis(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4,7-bis(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole is c1ccc2[nH]c(CN3CCN(Cc4nc5ccccc5[nH]4)CCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1.
What is the InChIKey of 2-[[4,7-bis(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole?
The InChIKey is BIQWTXKFDKEPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9/c1-2-8-23-22(7-1)31-28(32-23)19-37-13-15-38(20-29-33-24-9-3-4-10-25(24)34-29)17-18-39(16-14-37)21-30-35-26-11-5-6-12-27(26)36-30/h1-12H,13-21H2,(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 2-[[4,7-bis(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole?
2-[[4,7-bis(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole has a molecular weight of 519.66 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,7-bis(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole is sourced from PubChem (CID 22498095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).