2-[4-(6-methyl-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid;2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid

C41H30N8O18S6 — CID 90754109

IUPAC2-[4-(6-methyl-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid;2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5[nH]4)cc3)[nH]c2c1.O=S(=O)(O)c1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cccc5[nH]4)cc3)[nH]c2c1
InChIInChI=1S/C21H16N4O9S3.C20H14N4O9S3/c1-10-6-14-18(16(7-10)36(29,30)31)24-20(22-14)11-2-4-12(5-3-11)21-23-15-8-13(35(26,27)28)9-17(19(15)25-21)37(32,33)34;25-34(26,27)12-8-14-18(16(9-12)36(31,32)33)24-20(22-14)11-6-4-10(5-7-11)19-21-13-2-1-3-15(17(13)23-19)35(28,29)30/h2-9H,1H3,(H,22,24)(H,23,25)(H,26,27,28)(H,29,30,31)(H,32,33,34);1-9H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)
InChIKeyVDVXTNODMJDLPP-UHFFFAOYSA-N
MW1115.13 g/mol
LogP5.34
Rot. Bonds10

About 2-[4-(6-methyl-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid;2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid

2-[4-(6-methyl-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid;2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid (PubChem CID 90754109) has the molecular formula C41H30N8O18S6 and a molecular weight of 1115.13 g/mol. Its IUPAC name is 2-[4-(6-methyl-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid;2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid.

Molecular Properties

Compound Name2-[4-(6-methyl-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid;2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid
PubChem CID90754109
Molecular FormulaC41H30N8O18S6
Molecular Weight1115.13 g/mol
Exact Mass1114.00
IUPAC Name2-[4-(6-methyl-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid;2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5[nH]4)cc3)[nH]c2c1.O=S(=O)(O)c1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cccc5[nH]4)cc3)[nH]c2c1
InChIInChI=1S/C21H16N4O9S3.C20H14N4O9S3/c1-10-6-14-18(16(7-10)36(29,30)31)24-20(22-14)11-2-4-12(5-3-11)21-23-15-8-13(35(26,27)28)9-17(19(15)25-21)37(32,33)34;25-34(26,27)12-8-14-18(16(9-12)36(31,32)33)24-20(22-14)11-6-4-10(5-7-11)19-21-13-2-1-3-15(17(13)23-19)35(28,29)30/h2-9H,1H3,(H,22,24)(H,23,25)(H,26,27,28)(H,29,30,31)(H,32,33,34);1-9H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)
InChIKeyVDVXTNODMJDLPP-UHFFFAOYSA-N
XLogP5.34
TPSA440.94 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001115.13
LogP ≤ 55.34
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[4-(6-methyl-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid;2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid with MolForge

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Related Compounds

disodium;6-sulfo-2-[4-(4-sulfo-6-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate
CID 146157689
2-[4-[6-(trihydroxy-λ4-sulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid
CID 20725253
tetrasodium;2-[4-(4,6-disulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonate
CID 141179576
6-methyl-2-(4-methylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 91318855
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
4-(4-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile
CID 82000837
2-(6-methyl-3-pyridinyl)-4-methylsulfonyl-1H-benzimidazole
CID 82007857
2-(3-methylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 63032812
5-(4-methylsulfonyl-1H-benzimidazol-2-yl)benzene-1,3-diamine
CID 107811548
9-hydroxy-2-(4-phenylphenyl)-3H-benzo[e]benzimidazole-7-sulfonic acid
CID 10204419
2-(6-sulfinooxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4,6-disulfonic acid
CID 20663689
2-(3-chloro-4-iodophenyl)-4-methylsulfonyl-1H-benzimidazole
CID 103222497

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-methyl-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid;2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid?
The IUPAC name of 2-[4-(6-methyl-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid;2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid (CID 90754109) is 2-[4-(6-methyl-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid;2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid.
What is the SMILES notation for 2-[4-(6-methyl-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid;2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid?
The canonical SMILES for 2-[4-(6-methyl-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid;2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid is Cc1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5[nH]4)cc3)[nH]c2c1.O=S(=O)(O)c1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cccc5[nH]4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-(6-methyl-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid;2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid?
The InChIKey is VDVXTNODMJDLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O9S3.C20H14N4O9S3/c1-10-6-14-18(16(7-10)36(29,30)31)24-20(22-14)11-2-4-12(5-3-11)21-23-15-8-13(35(26,27)28)9-17(19(15)25-21)37(32,33)34;25-34(26,27)12-8-14-18(16(9-12)36(31,32)33)24-20(22-14)11-6-4-10(5-7-11)19-21-13-2-1-3-15(17(13)23-19)35(28,29)30/h2-9H,1H3,(H,22,24)(H,23,25)(H,26,27,28)(H,29,30,31)(H,32,33,34);1-9H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)(H,31,32,33).
What are the key properties of 2-[4-(6-methyl-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid;2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid?
2-[4-(6-methyl-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid;2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid has a molecular weight of 1115.13 g/mol, XLogP of 5.34, 10 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-methyl-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid;2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid is sourced from PubChem (CID 90754109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).