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

C70H56N6O7S2 — CID 162036132

IUPAC1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid;1-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]indole-6-sulfonic acid
SMILESCc1ccc2nc(-c3ccc(-c4cc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)cc3)n(Cc3ccccc3)c2c1.Cc1ccc2nc(-c3ccc(-c4cc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)o3)n(Cc3ccccc3)c2c1
InChIInChI=1S/C36H29N3O3S.C34H27N3O4S/c1-25-12-19-32-35(20-25)39(24-27-10-6-3-7-11-27)36(37-32)29-15-13-28(14-16-29)33-21-30-17-18-31(43(40,41)42)22-34(30)38(33)23-26-8-4-2-5-9-26;1-23-12-15-28-30(18-23)37(22-25-10-6-3-7-11-25)34(35-28)33-17-16-32(41-33)31-19-26-13-14-27(42(38,39)40)20-29(26)36(31)21-24-8-4-2-5-9-24/h2-22H,23-24H2,1H3,(H,40,41,42);2-20H,21-22H2,1H3,(H,38,39,40)
InChIKeyYWQZOIPDGBIULY-UHFFFAOYSA-N
MW1157.39 g/mol
LogP15.55
Rot. Bonds14

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

1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid;1-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]indole-6-sulfonic acid (PubChem CID 162036132) has the molecular formula C70H56N6O7S2 and a molecular weight of 1157.39 g/mol. Its IUPAC name is 1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid;1-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]indole-6-sulfonic acid.

Molecular Properties

Compound Name1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid;1-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]indole-6-sulfonic acid
PubChem CID162036132
Molecular FormulaC70H56N6O7S2
Molecular Weight1157.39 g/mol
Exact Mass1156.37
IUPAC Name1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid;1-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]indole-6-sulfonic acid
SMILESCc1ccc2nc(-c3ccc(-c4cc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)cc3)n(Cc3ccccc3)c2c1.Cc1ccc2nc(-c3ccc(-c4cc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)o3)n(Cc3ccccc3)c2c1
InChIInChI=1S/C36H29N3O3S.C34H27N3O4S/c1-25-12-19-32-35(20-25)39(24-27-10-6-3-7-11-27)36(37-32)29-15-13-28(14-16-29)33-21-30-17-18-31(43(40,41)42)22-34(30)38(33)23-26-8-4-2-5-9-26;1-23-12-15-28-30(18-23)37(22-25-10-6-3-7-11-25)34(35-28)33-17-16-32(41-33)31-19-26-13-14-27(42(38,39)40)20-29(26)36(31)21-24-8-4-2-5-9-24/h2-22H,23-24H2,1H3,(H,40,41,42);2-20H,21-22H2,1H3,(H,38,39,40)
InChIKeyYWQZOIPDGBIULY-UHFFFAOYSA-N
XLogP15.55
TPSA167.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001157.39
LogP ≤ 515.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid;1-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]indole-6-sulfonic acid with MolForge

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Related Compounds

3-Benzyl-2-[5-(1-benzyl-6-sulfobenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid
CID 9895659
3-Benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid
CID 20643420
[3-Benzyl-2-[5-(1-benzyl-6-sulfobenzimidazol-2-yl)furan-2-yl]benzimidazol-5-yl] sulfite
CID 20663692
1-Benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid
CID 20689901
1-(2-ethylhexyl)-2-[4-[1-(2-ethylhexyl)-6-methyl-4-sulfobenzimidazol-2-yl]phenyl]-6-methylbenzimidazole-4-sulfonic acid;6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid
CID 90739323
4-(1,3-benzoxazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)-2,5-dimethylphenyl]-2,5-dimethylaniline;N,N-bis[2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)phenyl]-2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)aniline
CID 91307579
2-[2-Methyl-1-(2-methylsulfanylethyl)benzimidazol-5-yl]-1,3-benzoxazole;2-[2-methyl-1-(2-methylsulfonylethyl)benzimidazol-5-yl]-1,3-benzoxazole
CID 158894155
[3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazol-5-yl] sulfite;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite;2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid
CID 161186066
3-Benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite
CID 161380103
[3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazol-5-yl] sulfite;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite;2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1H-indole-6-sulfonic acid
CID 161747789
[3-benzyl-2-[5-(1-benzyl-6-sulfobenzimidazol-2-yl)furan-2-yl]benzimidazol-5-yl] sulfite;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite;2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid
CID 162180105
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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid;1-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]indole-6-sulfonic acid?
The IUPAC name of 1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid;1-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]indole-6-sulfonic acid (CID 162036132) is 1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid;1-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]indole-6-sulfonic acid.
What is the SMILES notation for 1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid;1-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]indole-6-sulfonic acid?
The canonical SMILES for 1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid;1-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]indole-6-sulfonic acid is Cc1ccc2nc(-c3ccc(-c4cc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)cc3)n(Cc3ccccc3)c2c1.Cc1ccc2nc(-c3ccc(-c4cc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)o3)n(Cc3ccccc3)c2c1.
What is the InChIKey of 1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid;1-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]indole-6-sulfonic acid?
The InChIKey is YWQZOIPDGBIULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N3O3S.C34H27N3O4S/c1-25-12-19-32-35(20-25)39(24-27-10-6-3-7-11-27)36(37-32)29-15-13-28(14-16-29)33-21-30-17-18-31(43(40,41)42)22-34(30)38(33)23-26-8-4-2-5-9-26;1-23-12-15-28-30(18-23)37(22-25-10-6-3-7-11-25)34(35-28)33-17-16-32(41-33)31-19-26-13-14-27(42(38,39)40)20-29(26)36(31)21-24-8-4-2-5-9-24/h2-22H,23-24H2,1H3,(H,40,41,42);2-20H,21-22H2,1H3,(H,38,39,40).
What are the key properties of 1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid;1-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]indole-6-sulfonic acid?
1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid;1-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]indole-6-sulfonic acid has a molecular weight of 1157.39 g/mol, XLogP of 15.55, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]indole-6-sulfonic acid;1-benzyl-2-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]indole-6-sulfonic acid is sourced from PubChem (CID 162036132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).