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

C27H20N4O3S — CID 20643400

IUPAC2-[4-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-3H-benzimidazole-5-sulfonic acid
SMILESCc1ccc2nc(-c3ccc(-c4ccc(-c5nc6ccc(S(=O)(=O)O)cc6[nH]5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C27H20N4O3S/c1-16-2-12-22-24(14-16)30-26(28-22)19-7-3-17(4-8-19)18-5-9-20(10-6-18)27-29-23-13-11-21(35(32,33)34)15-25(23)31-27/h2-15H,1H3,(H,28,30)(H,29,31)(H,32,33,34)
InChIKeyBWPNUXIIIAKRMZ-UHFFFAOYSA-N
MW480.55 g/mol
LogP6.00
Rot. Bonds4

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

2-[4-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-3H-benzimidazole-5-sulfonic acid (PubChem CID 20643400) has the molecular formula C27H20N4O3S and a molecular weight of 480.55 g/mol. Its IUPAC name is 2-[4-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-3H-benzimidazole-5-sulfonic acid.

Molecular Properties

Compound Name2-[4-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-3H-benzimidazole-5-sulfonic acid
PubChem CID20643400
Molecular FormulaC27H20N4O3S
Molecular Weight480.55 g/mol
Exact Mass480.13
IUPAC Name2-[4-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-3H-benzimidazole-5-sulfonic acid
SMILESCc1ccc2nc(-c3ccc(-c4ccc(-c5nc6ccc(S(=O)(=O)O)cc6[nH]5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C27H20N4O3S/c1-16-2-12-22-24(14-16)30-26(28-22)19-7-3-17(4-8-19)18-5-9-20(10-6-18)27-29-23-13-11-21(35(32,33)34)15-25(23)31-27/h2-15H,1H3,(H,28,30)(H,29,31)(H,32,33,34)
InChIKeyBWPNUXIIIAKRMZ-UHFFFAOYSA-N
XLogP6.00
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-3H-benzimidazole-5-sulfonic acid?
The IUPAC name of 2-[4-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-3H-benzimidazole-5-sulfonic acid (CID 20643400) is 2-[4-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-3H-benzimidazole-5-sulfonic acid.
What is the SMILES notation for 2-[4-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-3H-benzimidazole-5-sulfonic acid?
The canonical SMILES for 2-[4-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-3H-benzimidazole-5-sulfonic acid is Cc1ccc2nc(-c3ccc(-c4ccc(-c5nc6ccc(S(=O)(=O)O)cc6[nH]5)cc4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-3H-benzimidazole-5-sulfonic acid?
The InChIKey is BWPNUXIIIAKRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O3S/c1-16-2-12-22-24(14-16)30-26(28-22)19-7-3-17(4-8-19)18-5-9-20(10-6-18)27-29-23-13-11-21(35(32,33)34)15-25(23)31-27/h2-15H,1H3,(H,28,30)(H,29,31)(H,32,33,34).
What are the key properties of 2-[4-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-3H-benzimidazole-5-sulfonic acid?
2-[4-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-3H-benzimidazole-5-sulfonic acid has a molecular weight of 480.55 g/mol, XLogP of 6.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-3H-benzimidazole-5-sulfonic acid is sourced from PubChem (CID 20643400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).