1-[3-(benzimidazol-1-yl)phenyl]benzimidazole;1-[3-(benzimidazol-1-yl)phenyl]-3-[4-[3-[3-(benzimidazol-1-yl)phenyl]benzimidazol-1-ium-1-yl]butyl]benzimidazol-3-ium;1,4-diiodobutane

C68H58I2N12+2 — CID 158052252

IUPAC1-[3-(benzimidazol-1-yl)phenyl]benzimidazole;1-[3-(benzimidazol-1-yl)phenyl]-3-[4-[3-[3-(benzimidazol-1-yl)phenyl]benzimidazol-1-ium-1-yl]butyl]benzimidazol-3-ium;1,4-diiodobutane
SMILESICCCCI.c1cc(-n2cnc3ccccc32)cc(-n2c[n+](CCCC[n+]3cn(-c4cccc(-n5cnc6ccccc65)c4)c4ccccc43)c3ccccc32)c1.c1cc(-n2cnc3ccccc32)cc(-n2cnc3ccccc32)c1
InChIInChI=1S/C44H36N8.C20H14N4.C4H8I2/c1-3-19-39-37(17-1)45-29-49(39)33-13-11-15-35(27-33)51-31-47(41-21-5-7-23-43(41)51)25-9-10-26-48-32-52(44-24-8-6-22-42(44)48)36-16-12-14-34(28-36)50-30-46-38-18-2-4-20-40(38)50;1-3-10-19-17(8-1)21-13-23(19)15-6-5-7-16(12-15)24-14-22-18-9-2-4-11-20(18)24;5-3-1-2-4-6/h1-8,11-24,27-32H,9-10,25-26H2;1-14H;1-4H2/q+2;;
InChIKeyUFGZQDFAUZVXMI-UHFFFAOYSA-N
MW1297.10 g/mol
LogP15.31
Rot. Bonds14

About 1-[3-(benzimidazol-1-yl)phenyl]benzimidazole;1-[3-(benzimidazol-1-yl)phenyl]-3-[4-[3-[3-(benzimidazol-1-yl)phenyl]benzimidazol-1-ium-1-yl]butyl]benzimidazol-3-ium;1,4-diiodobutane

1-[3-(benzimidazol-1-yl)phenyl]benzimidazole;1-[3-(benzimidazol-1-yl)phenyl]-3-[4-[3-[3-(benzimidazol-1-yl)phenyl]benzimidazol-1-ium-1-yl]butyl]benzimidazol-3-ium;1,4-diiodobutane (PubChem CID 158052252) has the molecular formula C68H58I2N12+2 and a molecular weight of 1297.10 g/mol. Its IUPAC name is 1-[3-(benzimidazol-1-yl)phenyl]benzimidazole;1-[3-(benzimidazol-1-yl)phenyl]-3-[4-[3-[3-(benzimidazol-1-yl)phenyl]benzimidazol-1-ium-1-yl]butyl]benzimidazol-3-ium;1,4-diiodobutane.

Molecular Properties

Compound Name1-[3-(benzimidazol-1-yl)phenyl]benzimidazole;1-[3-(benzimidazol-1-yl)phenyl]-3-[4-[3-[3-(benzimidazol-1-yl)phenyl]benzimidazol-1-ium-1-yl]butyl]benzimidazol-3-ium;1,4-diiodobutane
PubChem CID158052252
Molecular FormulaC68H58I2N12+2
Molecular Weight1297.10 g/mol
Exact Mass1296.30
IUPAC Name1-[3-(benzimidazol-1-yl)phenyl]benzimidazole;1-[3-(benzimidazol-1-yl)phenyl]-3-[4-[3-[3-(benzimidazol-1-yl)phenyl]benzimidazol-1-ium-1-yl]butyl]benzimidazol-3-ium;1,4-diiodobutane
SMILESICCCCI.c1cc(-n2cnc3ccccc32)cc(-n2c[n+](CCCC[n+]3cn(-c4cccc(-n5cnc6ccccc65)c4)c4ccccc43)c3ccccc32)c1.c1cc(-n2cnc3ccccc32)cc(-n2cnc3ccccc32)c1
InChIInChI=1S/C44H36N8.C20H14N4.C4H8I2/c1-3-19-39-37(17-1)45-29-49(39)33-13-11-15-35(27-33)51-31-47(41-21-5-7-23-43(41)51)25-9-10-26-48-32-52(44-24-8-6-22-42(44)48)36-16-12-14-34(28-36)50-30-46-38-18-2-4-20-40(38)50;1-3-10-19-17(8-1)21-13-23(19)15-6-5-7-16(12-15)24-14-22-18-9-2-4-11-20(18)24;5-3-1-2-4-6/h1-8,11-24,27-32H,9-10,25-26H2;1-14H;1-4H2/q+2;;
InChIKeyUFGZQDFAUZVXMI-UHFFFAOYSA-N
XLogP15.31
TPSA88.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001297.10
LogP ≤ 515.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[3-(benzimidazol-1-yl)phenyl]benzimidazole;1-[3-(benzimidazol-1-yl)phenyl]-3-[4-[3-[3-(benzimidazol-1-yl)phenyl]benzimidazol-1-ium-1-yl]butyl]benzimidazol-3-ium;1,4-diiodobutane with MolForge

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

Launch Full Analysis

Related Compounds

1-phenyl-3-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium dibromide
CID 122453509
[3-(benzimidazol-1-yl)phenyl]-diphenylphosphane
CID 89051577
CID 149192166
CID 149192166
1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium
CID 11693606
1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium diiodide
CID 11693605
1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole
CID 58978587
1-hexadecyl-3-[6-(3-hexadecylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium dibromide
CID 25068115
2-[3-(benzimidazol-1-yl)phenoxy]acetic acid
CID 82514442
2-amino-4-(benzimidazol-1-yl)phenol
CID 118185058
3-[3-(benzimidazol-1-yl)phenyl]propanoic acid
CID 82514384
1-[3-[3-(trifluoromethyl)phenyl]phenyl]benzimidazole
CID 18957886
4-(benzimidazol-1-yl)benzaldehyde
CID 737733

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzimidazol-1-yl)phenyl]benzimidazole;1-[3-(benzimidazol-1-yl)phenyl]-3-[4-[3-[3-(benzimidazol-1-yl)phenyl]benzimidazol-1-ium-1-yl]butyl]benzimidazol-3-ium;1,4-diiodobutane?
The IUPAC name of 1-[3-(benzimidazol-1-yl)phenyl]benzimidazole;1-[3-(benzimidazol-1-yl)phenyl]-3-[4-[3-[3-(benzimidazol-1-yl)phenyl]benzimidazol-1-ium-1-yl]butyl]benzimidazol-3-ium;1,4-diiodobutane (CID 158052252) is 1-[3-(benzimidazol-1-yl)phenyl]benzimidazole;1-[3-(benzimidazol-1-yl)phenyl]-3-[4-[3-[3-(benzimidazol-1-yl)phenyl]benzimidazol-1-ium-1-yl]butyl]benzimidazol-3-ium;1,4-diiodobutane.
What is the SMILES notation for 1-[3-(benzimidazol-1-yl)phenyl]benzimidazole;1-[3-(benzimidazol-1-yl)phenyl]-3-[4-[3-[3-(benzimidazol-1-yl)phenyl]benzimidazol-1-ium-1-yl]butyl]benzimidazol-3-ium;1,4-diiodobutane?
The canonical SMILES for 1-[3-(benzimidazol-1-yl)phenyl]benzimidazole;1-[3-(benzimidazol-1-yl)phenyl]-3-[4-[3-[3-(benzimidazol-1-yl)phenyl]benzimidazol-1-ium-1-yl]butyl]benzimidazol-3-ium;1,4-diiodobutane is ICCCCI.c1cc(-n2cnc3ccccc32)cc(-n2c[n+](CCCC[n+]3cn(-c4cccc(-n5cnc6ccccc65)c4)c4ccccc43)c3ccccc32)c1.c1cc(-n2cnc3ccccc32)cc(-n2cnc3ccccc32)c1.
What is the InChIKey of 1-[3-(benzimidazol-1-yl)phenyl]benzimidazole;1-[3-(benzimidazol-1-yl)phenyl]-3-[4-[3-[3-(benzimidazol-1-yl)phenyl]benzimidazol-1-ium-1-yl]butyl]benzimidazol-3-ium;1,4-diiodobutane?
The InChIKey is UFGZQDFAUZVXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N8.C20H14N4.C4H8I2/c1-3-19-39-37(17-1)45-29-49(39)33-13-11-15-35(27-33)51-31-47(41-21-5-7-23-43(41)51)25-9-10-26-48-32-52(44-24-8-6-22-42(44)48)36-16-12-14-34(28-36)50-30-46-38-18-2-4-20-40(38)50;1-3-10-19-17(8-1)21-13-23(19)15-6-5-7-16(12-15)24-14-22-18-9-2-4-11-20(18)24;5-3-1-2-4-6/h1-8,11-24,27-32H,9-10,25-26H2;1-14H;1-4H2/q+2;;.
What are the key properties of 1-[3-(benzimidazol-1-yl)phenyl]benzimidazole;1-[3-(benzimidazol-1-yl)phenyl]-3-[4-[3-[3-(benzimidazol-1-yl)phenyl]benzimidazol-1-ium-1-yl]butyl]benzimidazol-3-ium;1,4-diiodobutane?
1-[3-(benzimidazol-1-yl)phenyl]benzimidazole;1-[3-(benzimidazol-1-yl)phenyl]-3-[4-[3-[3-(benzimidazol-1-yl)phenyl]benzimidazol-1-ium-1-yl]butyl]benzimidazol-3-ium;1,4-diiodobutane has a molecular weight of 1297.10 g/mol, XLogP of 15.31, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzimidazol-1-yl)phenyl]benzimidazole;1-[3-(benzimidazol-1-yl)phenyl]-3-[4-[3-[3-(benzimidazol-1-yl)phenyl]benzimidazol-1-ium-1-yl]butyl]benzimidazol-3-ium;1,4-diiodobutane is sourced from PubChem (CID 158052252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).