2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;ethane;2-[4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid

C42H34N8O9S3 — CID 145332196

IUPAC2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;ethane;2-[4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid
SMILESCC.O=S(=O)(O)c1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5[nH]4)cc3)[nH]c2c1.O=S(=O)(O)c1ccc2nc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)[nH]c2c1
InChIInChI=1S/C20H14N4O6S2.C20H14N4O3S.C2H6/c25-31(26,27)13-5-7-15-17(9-13)23-19(21-15)11-1-2-12(4-3-11)20-22-16-8-6-14(32(28,29)30)10-18(16)24-20;25-28(26,27)14-9-10-17-18(11-14)24-20(23-17)13-7-5-12(6-8-13)19-21-15-3-1-2-4-16(15)22-19;1-2/h1-10H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30);1-11H,(H,21,22)(H,23,24)(H,25,26,27);1-2H3
InChIKeyGPXPOAYCBFHDCH-UHFFFAOYSA-N
MW890.98 g/mol
LogP8.31
Rot. Bonds7

About 2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;ethane;2-[4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid

2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;ethane;2-[4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid (PubChem CID 145332196) has the molecular formula C42H34N8O9S3 and a molecular weight of 890.98 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;ethane;2-[4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid.

Molecular Properties

Compound Name2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;ethane;2-[4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid
PubChem CID145332196
Molecular FormulaC42H34N8O9S3
Molecular Weight890.98 g/mol
Exact Mass890.16
IUPAC Name2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;ethane;2-[4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid
SMILESCC.O=S(=O)(O)c1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5[nH]4)cc3)[nH]c2c1.O=S(=O)(O)c1ccc2nc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)[nH]c2c1
InChIInChI=1S/C20H14N4O6S2.C20H14N4O3S.C2H6/c25-31(26,27)13-5-7-15-17(9-13)23-19(21-15)11-1-2-12(4-3-11)20-22-16-8-6-14(32(28,29)30)10-18(16)24-20;25-28(26,27)14-9-10-17-18(11-14)24-20(23-17)13-7-5-12(6-8-13)19-21-15-3-1-2-4-16(15)22-19;1-2/h1-10H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30);1-11H,(H,21,22)(H,23,24)(H,25,26,27);1-2H3
InChIKeyGPXPOAYCBFHDCH-UHFFFAOYSA-N
XLogP8.31
TPSA277.83 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.98
LogP ≤ 58.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;ethane;2-[4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid with MolForge

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Related Compounds

cyclohexa-2,4-dien-1-one;2-phenyl-3H-benzimidazole-5-sulfonic acid
CID 87359736
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2-[4-[6-(trihydroxy-λ4-sulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid
CID 20725253
2-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-1H-benzimidazole
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4-(1H-benzimidazol-2-yl)-N,N-diethylbenzenesulfonamide
CID 101078161
2-(4-piperidin-1-ylsulfonylphenyl)-1H-benzimidazole
CID 101077984
CID 173286229
CID 173286229
2-[4-[3,5-bis[4-(1H-benzimidazol-2-yl)phenyl]phenyl]phenyl]-1H-benzimidazole
CID 102200427
5-(1H-benzimidazol-2-yl)-2-[4-(1H-benzimidazol-2-yl)-2-sulfophenoxy]benzenesulfonic acid
CID 101498547
6-methyl-2-(4-methylsulfonylphenyl)-1H-benzimidazole
CID 60979057
4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile
CID 62069305
sulfino 2-phenyl-3H-benzimidazole-5-sulfonate
CID 137408588

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;ethane;2-[4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid?
The IUPAC name of 2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;ethane;2-[4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid (CID 145332196) is 2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;ethane;2-[4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid.
What is the SMILES notation for 2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;ethane;2-[4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid?
The canonical SMILES for 2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;ethane;2-[4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid is CC.O=S(=O)(O)c1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5[nH]4)cc3)[nH]c2c1.O=S(=O)(O)c1ccc2nc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;ethane;2-[4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid?
The InChIKey is GPXPOAYCBFHDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O6S2.C20H14N4O3S.C2H6/c25-31(26,27)13-5-7-15-17(9-13)23-19(21-15)11-1-2-12(4-3-11)20-22-16-8-6-14(32(28,29)30)10-18(16)24-20;25-28(26,27)14-9-10-17-18(11-14)24-20(23-17)13-7-5-12(6-8-13)19-21-15-3-1-2-4-16(15)22-19;1-2/h1-10H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30);1-11H,(H,21,22)(H,23,24)(H,25,26,27);1-2H3.
What are the key properties of 2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;ethane;2-[4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid?
2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;ethane;2-[4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid has a molecular weight of 890.98 g/mol, XLogP of 8.31, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;ethane;2-[4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid is sourced from PubChem (CID 145332196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).