6-[2-(2,6,7-trisulfo-3H-benzimidazol-5-yl)phenyl]-1H-benzimidazole-2,4,5-trisulfonic acid

C20H14N4O18S6 — CID 23363462

IUPAC6-[2-(2,6,7-trisulfo-3H-benzimidazol-5-yl)phenyl]-1H-benzimidazole-2,4,5-trisulfonic acid
SMILESO=S(=O)(O)c1nc2c(S(=O)(=O)O)c(S(=O)(=O)O)c(-c3ccccc3-c3cc4[nH]c(S(=O)(=O)O)nc4c(S(=O)(=O)O)c3S(=O)(=O)O)cc2[nH]1
InChIInChI=1S/C20H14N4O18S6/c25-43(26,27)15-9(5-11-13(17(15)45(31,32)33)23-19(21-11)47(37,38)39)7-3-1-2-4-8(7)10-6-12-14(24-20(22-12)48(40,41)42)18(46(34,35)36)16(10)44(28,29)30/h1-6H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)
InChIKeyPWAYRENNCCLQOS-UHFFFAOYSA-N
MW790.74 g/mol
LogP0.25
Rot. Bonds8

About 6-[2-(2,6,7-trisulfo-3H-benzimidazol-5-yl)phenyl]-1H-benzimidazole-2,4,5-trisulfonic acid

6-[2-(2,6,7-trisulfo-3H-benzimidazol-5-yl)phenyl]-1H-benzimidazole-2,4,5-trisulfonic acid (PubChem CID 23363462) has the molecular formula C20H14N4O18S6 and a molecular weight of 790.74 g/mol. Its IUPAC name is 6-[2-(2,6,7-trisulfo-3H-benzimidazol-5-yl)phenyl]-1H-benzimidazole-2,4,5-trisulfonic acid.

Molecular Properties

Compound Name6-[2-(2,6,7-trisulfo-3H-benzimidazol-5-yl)phenyl]-1H-benzimidazole-2,4,5-trisulfonic acid
PubChem CID23363462
Molecular FormulaC20H14N4O18S6
Molecular Weight790.74 g/mol
Exact Mass789.86
IUPAC Name6-[2-(2,6,7-trisulfo-3H-benzimidazol-5-yl)phenyl]-1H-benzimidazole-2,4,5-trisulfonic acid
SMILESO=S(=O)(O)c1nc2c(S(=O)(=O)O)c(S(=O)(=O)O)c(-c3ccccc3-c3cc4[nH]c(S(=O)(=O)O)nc4c(S(=O)(=O)O)c3S(=O)(=O)O)cc2[nH]1
InChIInChI=1S/C20H14N4O18S6/c25-43(26,27)15-9(5-11-13(17(15)45(31,32)33)23-19(21-11)47(37,38)39)7-3-1-2-4-8(7)10-6-12-14(24-20(22-12)48(40,41)42)18(46(34,35)36)16(10)44(28,29)30/h1-6H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)
InChIKeyPWAYRENNCCLQOS-UHFFFAOYSA-N
XLogP0.25
TPSA383.58 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.74
LogP ≤ 50.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,6,7-trisulfo-3H-benzimidazol-5-yl)phenyl]-1H-benzimidazole-2,4,5-trisulfonic acid?
The IUPAC name of 6-[2-(2,6,7-trisulfo-3H-benzimidazol-5-yl)phenyl]-1H-benzimidazole-2,4,5-trisulfonic acid (CID 23363462) is 6-[2-(2,6,7-trisulfo-3H-benzimidazol-5-yl)phenyl]-1H-benzimidazole-2,4,5-trisulfonic acid.
What is the SMILES notation for 6-[2-(2,6,7-trisulfo-3H-benzimidazol-5-yl)phenyl]-1H-benzimidazole-2,4,5-trisulfonic acid?
The canonical SMILES for 6-[2-(2,6,7-trisulfo-3H-benzimidazol-5-yl)phenyl]-1H-benzimidazole-2,4,5-trisulfonic acid is O=S(=O)(O)c1nc2c(S(=O)(=O)O)c(S(=O)(=O)O)c(-c3ccccc3-c3cc4[nH]c(S(=O)(=O)O)nc4c(S(=O)(=O)O)c3S(=O)(=O)O)cc2[nH]1.
What is the InChIKey of 6-[2-(2,6,7-trisulfo-3H-benzimidazol-5-yl)phenyl]-1H-benzimidazole-2,4,5-trisulfonic acid?
The InChIKey is PWAYRENNCCLQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O18S6/c25-43(26,27)15-9(5-11-13(17(15)45(31,32)33)23-19(21-11)47(37,38)39)7-3-1-2-4-8(7)10-6-12-14(24-20(22-12)48(40,41)42)18(46(34,35)36)16(10)44(28,29)30/h1-6H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42).
What are the key properties of 6-[2-(2,6,7-trisulfo-3H-benzimidazol-5-yl)phenyl]-1H-benzimidazole-2,4,5-trisulfonic acid?
6-[2-(2,6,7-trisulfo-3H-benzimidazol-5-yl)phenyl]-1H-benzimidazole-2,4,5-trisulfonic acid has a molecular weight of 790.74 g/mol, XLogP of 0.25, 8 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,6,7-trisulfo-3H-benzimidazol-5-yl)phenyl]-1H-benzimidazole-2,4,5-trisulfonic acid is sourced from PubChem (CID 23363462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).