[3-benzyl-2-[5-(1-benzyl-6-sulfobenzimidazol-2-yl)furan-2-yl]benzimidazol-5-yl] sulfite

C32H23N4O7S2- — CID 20663692

IUPAC[3-benzyl-2-[5-(1-benzyl-6-sulfobenzimidazol-2-yl)furan-2-yl]benzimidazol-5-yl] sulfite
SMILESO=S([O-])Oc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)o3)n(Cc3ccccc3)c2c1
InChIInChI=1S/C32H24N4O7S2/c37-44(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/h1-18H,19-20H2,(H,37,38)(H,39,40,41)/p-1
InChIKeyATNRPTSFKUKTHU-UHFFFAOYSA-M
MW639.69 g/mol
LogP5.83
Rot. Bonds9

About [3-benzyl-2-[5-(1-benzyl-6-sulfobenzimidazol-2-yl)furan-2-yl]benzimidazol-5-yl] sulfite

[3-benzyl-2-[5-(1-benzyl-6-sulfobenzimidazol-2-yl)furan-2-yl]benzimidazol-5-yl] sulfite (PubChem CID 20663692) has the molecular formula C32H23N4O7S2- and a molecular weight of 639.69 g/mol. Its IUPAC name is [3-benzyl-2-[5-(1-benzyl-6-sulfobenzimidazol-2-yl)furan-2-yl]benzimidazol-5-yl] sulfite.

Molecular Properties

Compound Name[3-benzyl-2-[5-(1-benzyl-6-sulfobenzimidazol-2-yl)furan-2-yl]benzimidazol-5-yl] sulfite
PubChem CID20663692
Molecular FormulaC32H23N4O7S2-
Molecular Weight639.69 g/mol
Exact Mass639.10
IUPAC Name[3-benzyl-2-[5-(1-benzyl-6-sulfobenzimidazol-2-yl)furan-2-yl]benzimidazol-5-yl] sulfite
SMILESO=S([O-])Oc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5n4Cc4ccccc4)o3)n(Cc3ccccc3)c2c1
InChIInChI=1S/C32H24N4O7S2/c37-44(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/h1-18H,19-20H2,(H,37,38)(H,39,40,41)/p-1
InChIKeyATNRPTSFKUKTHU-UHFFFAOYSA-M
XLogP5.83
TPSA152.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.69
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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?
The IUPAC name of [3-benzyl-2-[5-(1-benzyl-6-sulfobenzimidazol-2-yl)furan-2-yl]benzimidazol-5-yl] sulfite (CID 20663692) is [3-benzyl-2-[5-(1-benzyl-6-sulfobenzimidazol-2-yl)furan-2-yl]benzimidazol-5-yl] sulfite.
What is the SMILES notation for [3-benzyl-2-[5-(1-benzyl-6-sulfobenzimidazol-2-yl)furan-2-yl]benzimidazol-5-yl] sulfite?
The canonical SMILES for [3-benzyl-2-[5-(1-benzyl-6-sulfobenzimidazol-2-yl)furan-2-yl]benzimidazol-5-yl] sulfite is 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?
The InChIKey is ATNRPTSFKUKTHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H24N4O7S2/c37-44(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/h1-18H,19-20H2,(H,37,38)(H,39,40,41)/p-1.
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-[5-(1-benzyl-6-sulfobenzimidazol-2-yl)furan-2-yl]benzimidazol-5-yl] sulfite has a molecular weight of 639.69 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 20663692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).