3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;3-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]benzimidazole-5-sulfonic acid

C68H54N8O7S2 — CID 162217302

IUPAC3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;3-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]benzimidazole-5-sulfonic acid
SMILESCc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)cc3)n(Cc3ccccc3)c2c1.Cc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)o3)n(Cc3ccccc3)c2c1
InChIInChI=1S/C35H28N4O3S.C33H26N4O4S/c1-24-12-18-30-32(20-24)38(22-25-8-4-2-5-9-25)34(36-30)27-13-15-28(16-14-27)35-37-31-19-17-29(43(40,41)42)21-33(31)39(35)23-26-10-6-3-7-11-26;1-22-12-14-26-28(18-22)36(20-23-8-4-2-5-9-23)32(34-26)30-16-17-31(41-30)33-35-27-15-13-25(42(38,39)40)19-29(27)37(33)21-24-10-6-3-7-11-24/h2-21H,22-23H2,1H3,(H,40,41,42);2-19H,20-21H2,1H3,(H,38,39,40)
InChIKeyZTQLMMPWQQVJPZ-UHFFFAOYSA-N
MW1159.36 g/mol
LogP14.34
Rot. Bonds14

About 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;3-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]benzimidazole-5-sulfonic acid

3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;3-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]benzimidazole-5-sulfonic acid (PubChem CID 162217302) has the molecular formula C68H54N8O7S2 and a molecular weight of 1159.36 g/mol. Its IUPAC name is 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;3-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]benzimidazole-5-sulfonic acid.

Molecular Properties

Compound Name3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;3-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]benzimidazole-5-sulfonic acid
PubChem CID162217302
Molecular FormulaC68H54N8O7S2
Molecular Weight1159.36 g/mol
Exact Mass1158.36
IUPAC Name3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;3-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]benzimidazole-5-sulfonic acid
SMILESCc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)cc3)n(Cc3ccccc3)c2c1.Cc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)o3)n(Cc3ccccc3)c2c1
InChIInChI=1S/C35H28N4O3S.C33H26N4O4S/c1-24-12-18-30-32(20-24)38(22-25-8-4-2-5-9-25)34(36-30)27-13-15-28(16-14-27)35-37-31-19-17-29(43(40,41)42)21-33(31)39(35)23-26-10-6-3-7-11-26;1-22-12-14-26-28(18-22)36(20-23-8-4-2-5-9-23)32(34-26)30-16-17-31(41-30)33-35-27-15-13-25(42(38,39)40)19-29(27)37(33)21-24-10-6-3-7-11-24/h2-21H,22-23H2,1H3,(H,40,41,42);2-19H,20-21H2,1H3,(H,38,39,40)
InChIKeyZTQLMMPWQQVJPZ-UHFFFAOYSA-N
XLogP14.34
TPSA193.16 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001159.36
LogP ≤ 514.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;3-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]benzimidazole-5-sulfonic acid?
The IUPAC name of 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;3-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]benzimidazole-5-sulfonic acid (CID 162217302) is 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;3-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]benzimidazole-5-sulfonic acid.
What is the SMILES notation for 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;3-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]benzimidazole-5-sulfonic acid?
The canonical SMILES for 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;3-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]benzimidazole-5-sulfonic acid is Cc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)cc3)n(Cc3ccccc3)c2c1.Cc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)o3)n(Cc3ccccc3)c2c1.
What is the InChIKey of 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;3-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]benzimidazole-5-sulfonic acid?
The InChIKey is ZTQLMMPWQQVJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N4O3S.C33H26N4O4S/c1-24-12-18-30-32(20-24)38(22-25-8-4-2-5-9-25)34(36-30)27-13-15-28(16-14-27)35-37-31-19-17-29(43(40,41)42)21-33(31)39(35)23-26-10-6-3-7-11-26;1-22-12-14-26-28(18-22)36(20-23-8-4-2-5-9-23)32(34-26)30-16-17-31(41-30)33-35-27-15-13-25(42(38,39)40)19-29(27)37(33)21-24-10-6-3-7-11-24/h2-21H,22-23H2,1H3,(H,40,41,42);2-19H,20-21H2,1H3,(H,38,39,40).
What are the key properties of 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;3-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]benzimidazole-5-sulfonic acid?
3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;3-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]benzimidazole-5-sulfonic acid has a molecular weight of 1159.36 g/mol, XLogP of 14.34, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;3-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]benzimidazole-5-sulfonic acid is sourced from PubChem (CID 162217302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).