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

C22H18N4O6S2 — CID 18740007

IUPAC2-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-5,6-disulfonic acid
SMILESCc1cc2nc(-c3ccc(-c4nc5cc(S(=O)(=O)O)c(S(=O)(=O)O)cc5[nH]4)cc3)[nH]c2cc1C
InChIInChI=1S/C22H18N4O6S2/c1-11-7-15-16(8-12(11)2)24-21(23-15)13-3-5-14(6-4-13)22-25-17-9-19(33(27,28)29)20(34(30,31)32)10-18(17)26-22/h3-10H,1-2H3,(H,23,24)(H,25,26)(H,27,28,29)(H,30,31,32)
InChIKeyCYVFGEHTOHTGBX-UHFFFAOYSA-N
MW498.54 g/mol
LogP3.88
Rot. Bonds4

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

2-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-5,6-disulfonic acid (PubChem CID 18740007) has the molecular formula C22H18N4O6S2 and a molecular weight of 498.54 g/mol. Its IUPAC name is 2-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-5,6-disulfonic acid.

Molecular Properties

Compound Name2-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-5,6-disulfonic acid
PubChem CID18740007
Molecular FormulaC22H18N4O6S2
Molecular Weight498.54 g/mol
Exact Mass498.07
IUPAC Name2-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-5,6-disulfonic acid
SMILESCc1cc2nc(-c3ccc(-c4nc5cc(S(=O)(=O)O)c(S(=O)(=O)O)cc5[nH]4)cc3)[nH]c2cc1C
InChIInChI=1S/C22H18N4O6S2/c1-11-7-15-16(8-12(11)2)24-21(23-15)13-3-5-14(6-4-13)22-25-17-9-19(33(27,28)29)20(34(30,31)32)10-18(17)26-22/h3-10H,1-2H3,(H,23,24)(H,25,26)(H,27,28,29)(H,30,31,32)
InChIKeyCYVFGEHTOHTGBX-UHFFFAOYSA-N
XLogP3.88
TPSA166.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 2-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-5,6-disulfonic acid?
The IUPAC name of 2-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-5,6-disulfonic acid (CID 18740007) is 2-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-5,6-disulfonic acid.
What is the SMILES notation for 2-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-5,6-disulfonic acid?
The canonical SMILES for 2-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-5,6-disulfonic acid is Cc1cc2nc(-c3ccc(-c4nc5cc(S(=O)(=O)O)c(S(=O)(=O)O)cc5[nH]4)cc3)[nH]c2cc1C.
What is the InChIKey of 2-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-5,6-disulfonic acid?
The InChIKey is CYVFGEHTOHTGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O6S2/c1-11-7-15-16(8-12(11)2)24-21(23-15)13-3-5-14(6-4-13)22-25-17-9-19(33(27,28)29)20(34(30,31)32)10-18(17)26-22/h3-10H,1-2H3,(H,23,24)(H,25,26)(H,27,28,29)(H,30,31,32).
What are the key properties of 2-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-5,6-disulfonic acid?
2-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-5,6-disulfonic acid has a molecular weight of 498.54 g/mol, XLogP of 3.88, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-5,6-disulfonic acid is sourced from PubChem (CID 18740007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).