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

C33H25N4O4S- — CID 20643387

IUPAC[3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazol-5-yl] sulfite
SMILESCc1ccc2nc(-c3ccc(-c4nc5ccc(OS(=O)[O-])cc5n4Cc4ccccc4)o3)n(Cc3ccccc3)c2c1
InChIInChI=1S/C33H26N4O4S/c1-22-12-14-26-28(18-22)36(20-23-8-4-2-5-9-23)32(34-26)30-16-17-31(40-30)33-35-27-15-13-25(41-42(38)39)19-29(27)37(33)21-24-10-6-3-7-11-24/h2-19H,20-21H2,1H3,(H,38,39)/p-1
InChIKeyJLAAEJCKZPEBEY-UHFFFAOYSA-M
MW573.65 g/mol
LogP6.89
Rot. Bonds8

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

[3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazol-5-yl] sulfite (PubChem CID 20643387) has the molecular formula C33H25N4O4S- and a molecular weight of 573.65 g/mol. Its IUPAC name is [3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazol-5-yl] sulfite.

Molecular Properties

Compound Name[3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazol-5-yl] sulfite
PubChem CID20643387
Molecular FormulaC33H25N4O4S-
Molecular Weight573.65 g/mol
Exact Mass573.16
IUPAC Name[3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazol-5-yl] sulfite
SMILESCc1ccc2nc(-c3ccc(-c4nc5ccc(OS(=O)[O-])cc5n4Cc4ccccc4)o3)n(Cc3ccccc3)c2c1
InChIInChI=1S/C33H26N4O4S/c1-22-12-14-26-28(18-22)36(20-23-8-4-2-5-9-23)32(34-26)30-16-17-31(40-30)33-35-27-15-13-25(41-42(38)39)19-29(27)37(33)21-24-10-6-3-7-11-24/h2-19H,20-21H2,1H3,(H,38,39)/p-1
InChIKeyJLAAEJCKZPEBEY-UHFFFAOYSA-M
XLogP6.89
TPSA98.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.65
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', '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]benzimidazol-5-yl] sulfite?
The IUPAC name of [3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazol-5-yl] sulfite (CID 20643387) is [3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazol-5-yl] sulfite.
What is the SMILES notation for [3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazol-5-yl] sulfite?
The canonical SMILES for [3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazol-5-yl] sulfite is Cc1ccc2nc(-c3ccc(-c4nc5ccc(OS(=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]benzimidazol-5-yl] sulfite?
The InChIKey is JLAAEJCKZPEBEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H26N4O4S/c1-22-12-14-26-28(18-22)36(20-23-8-4-2-5-9-23)32(34-26)30-16-17-31(40-30)33-35-27-15-13-25(41-42(38)39)19-29(27)37(33)21-24-10-6-3-7-11-24/h2-19H,20-21H2,1H3,(H,38,39)/p-1.
What are the key properties of [3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazol-5-yl] sulfite?
[3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazol-5-yl] sulfite has a molecular weight of 573.65 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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]benzimidazol-5-yl] sulfite is sourced from PubChem (CID 20643387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).