[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

C85H62N12O17S5-2 — CID 162180105

IUPAC[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
SMILESCc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5[nH]4)o3)[nH]c2c1.O=S([O-])Oc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)cc3)n(Cc3ccccc3)c2c1.O=S([O-])Oc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)o3)n(Cc3ccccc3)c2c1
InChIInChI=1S/C34H26N4O6S2.C32H24N4O7S2.C19H14N4O4S/c39-45(40)44-27-15-17-29-31(19-27)37(21-23-7-3-1-4-8-23)33(35-29)25-11-13-26(14-12-25)34-36-30-18-16-28(46(41,42)43)20-32(30)38(34)22-24-9-5-2-6-10-24;37-44(38)43-23-11-13-25-27(17-23)35(19-21-7-3-1-4-8-21)31(33-25)29-15-16-30(42-29)32-34-26-14-12-24(45(39,40)41)18-28(26)36(32)20-22-9-5-2-6-10-22;1-10-2-4-12-14(8-10)22-18(20-12)16-6-7-17(27-16)19-21-13-5-3-11(28(24,25)26)9-15(13)23-19/h1-20H,21-22H2,(H,39,40)(H,41,42,43);1-18H,19-20H2,(H,37,38)(H,39,40,41);2-9H,1H3,(H,20,22)(H,21,23)(H,24,25,26)/p-2
InChIKeyFUTCUSGPXFROIN-UHFFFAOYSA-L
MW1683.83 g/mol
LogP15.99
Rot. Bonds21

About [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

[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 (PubChem CID 162180105) has the molecular formula C85H62N12O17S5-2 and a molecular weight of 1683.83 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162180105
Molecular FormulaC85H62N12O17S5-2
Molecular Weight1683.83 g/mol
Exact Mass1682.30
IUPAC Name[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
SMILESCc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5[nH]4)o3)[nH]c2c1.O=S([O-])Oc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)cc3)n(Cc3ccccc3)c2c1.O=S([O-])Oc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)o3)n(Cc3ccccc3)c2c1
InChIInChI=1S/C34H26N4O6S2.C32H24N4O7S2.C19H14N4O4S/c39-45(40)44-27-15-17-29-31(19-27)37(21-23-7-3-1-4-8-23)33(35-29)25-11-13-26(14-12-25)34-36-30-18-16-28(46(41,42)43)20-32(30)38(34)22-24-9-5-2-6-10-24;37-44(38)43-23-11-13-25-27(17-23)35(19-21-7-3-1-4-8-21)31(33-25)29-15-16-30(42-29)32-34-26-14-12-24(45(39,40)41)18-28(26)36(32)20-22-9-5-2-6-10-22;1-10-2-4-12-14(8-10)22-18(20-12)16-6-7-17(27-16)19-21-13-5-3-11(28(24,25)26)9-15(13)23-19/h1-20H,21-22H2,(H,39,40)(H,41,42,43);1-18H,19-20H2,(H,37,38)(H,39,40,41);2-9H,1H3,(H,20,22)(H,21,23)(H,24,25,26)/p-2
InChIKeyFUTCUSGPXFROIN-UHFFFAOYSA-L
XLogP15.99
TPSA416.75 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001683.83
LogP ≤ 515.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'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-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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5[nH]4)o3)[nH]c2c1.O=S([O-])Oc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)cc3)n(Cc3ccccc3)c2c1.O=S([O-])Oc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)o3)n(Cc3ccccc3)c2c1.
What is the InChIKey of [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?
The InChIKey is FUTCUSGPXFROIN-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H26N4O6S2.C32H24N4O7S2.C19H14N4O4S/c39-45(40)44-27-15-17-29-31(19-27)37(21-23-7-3-1-4-8-23)33(35-29)25-11-13-26(14-12-25)34-36-30-18-16-28(46(41,42)43)20-32(30)38(34)22-24-9-5-2-6-10-24;37-44(38)43-23-11-13-25-27(17-23)35(19-21-7-3-1-4-8-21)31(33-25)29-15-16-30(42-29)32-34-26-14-12-24(45(39,40)41)18-28(26)36(32)20-22-9-5-2-6-10-22;1-10-2-4-12-14(8-10)22-18(20-12)16-6-7-17(27-16)19-21-13-5-3-11(28(24,25)26)9-15(13)23-19/h1-20H,21-22H2,(H,39,40)(H,41,42,43);1-18H,19-20H2,(H,37,38)(H,39,40,41);2-9H,1H3,(H,20,22)(H,21,23)(H,24,25,26)/p-2.
What are the key properties of [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?
[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 has a molecular weight of 1683.83 g/mol, XLogP of 15.99, 21 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162180105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).