2-[4-(5,6-disulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-5,6-disulfonic acid

C20H14N4O12S4 — CID 10189797

IUPAC2-[4-(5,6-disulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-5,6-disulfonic acid
SMILESO=S(=O)(O)c1cc2nc(-c3ccc(-c4nc5cc(S(=O)(=O)O)c(S(=O)(=O)O)cc5[nH]4)cc3)[nH]c2cc1S(=O)(=O)O
InChIInChI=1S/C20H14N4O12S4/c25-37(26,27)15-5-11-12(6-16(15)38(28,29)30)22-19(21-11)9-1-2-10(4-3-9)20-23-13-7-17(39(31,32)33)18(40(34,35)36)8-14(13)24-20/h1-8H,(H,21,22)(H,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)
InChIKeyGVMZRXJYRAMRGC-UHFFFAOYSA-N
MW630.62 g/mol
LogP1.76
Rot. Bonds6

About 2-[4-(5,6-disulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-5,6-disulfonic acid

2-[4-(5,6-disulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-5,6-disulfonic acid (PubChem CID 10189797) has the molecular formula C20H14N4O12S4 and a molecular weight of 630.62 g/mol. Its IUPAC name is 2-[4-(5,6-disulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-5,6-disulfonic acid.

Molecular Properties

Compound Name2-[4-(5,6-disulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-5,6-disulfonic acid
PubChem CID10189797
Molecular FormulaC20H14N4O12S4
Molecular Weight630.62 g/mol
Exact Mass629.95
IUPAC Name2-[4-(5,6-disulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-5,6-disulfonic acid
SMILESO=S(=O)(O)c1cc2nc(-c3ccc(-c4nc5cc(S(=O)(=O)O)c(S(=O)(=O)O)cc5[nH]4)cc3)[nH]c2cc1S(=O)(=O)O
InChIInChI=1S/C20H14N4O12S4/c25-37(26,27)15-5-11-12(6-16(15)38(28,29)30)22-19(21-11)9-1-2-10(4-3-9)20-23-13-7-17(39(31,32)33)18(40(34,35)36)8-14(13)24-20/h1-8H,(H,21,22)(H,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)
InChIKeyGVMZRXJYRAMRGC-UHFFFAOYSA-N
XLogP1.76
TPSA274.84 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.62
LogP ≤ 51.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 44464943
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CID 44465204
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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,6-disulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-5,6-disulfonic acid?
The IUPAC name of 2-[4-(5,6-disulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-5,6-disulfonic acid (CID 10189797) is 2-[4-(5,6-disulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-5,6-disulfonic acid.
What is the SMILES notation for 2-[4-(5,6-disulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-5,6-disulfonic acid?
The canonical SMILES for 2-[4-(5,6-disulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-5,6-disulfonic acid is O=S(=O)(O)c1cc2nc(-c3ccc(-c4nc5cc(S(=O)(=O)O)c(S(=O)(=O)O)cc5[nH]4)cc3)[nH]c2cc1S(=O)(=O)O.
What is the InChIKey of 2-[4-(5,6-disulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-5,6-disulfonic acid?
The InChIKey is GVMZRXJYRAMRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O12S4/c25-37(26,27)15-5-11-12(6-16(15)38(28,29)30)22-19(21-11)9-1-2-10(4-3-9)20-23-13-7-17(39(31,32)33)18(40(34,35)36)8-14(13)24-20/h1-8H,(H,21,22)(H,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36).
What are the key properties of 2-[4-(5,6-disulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-5,6-disulfonic acid?
2-[4-(5,6-disulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-5,6-disulfonic acid has a molecular weight of 630.62 g/mol, XLogP of 1.76, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,6-disulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-5,6-disulfonic acid is sourced from PubChem (CID 10189797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).