1-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide

C33H28N6 — CID 140943696

IUPAC1-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide
SMILESCc1nn(-c2ccccc2)c(C)c1-c1cc(-n2[c-][n+](C)c3ccccc32)cc(-n2[c-][n+](C)c3ccccc32)c1
InChIInChI=1S/C33H28N6/c1-23-33(24(2)39(34-23)26-12-6-5-7-13-26)25-18-27(37-21-35(3)29-14-8-10-16-31(29)37)20-28(19-25)38-22-36(4)30-15-9-11-17-32(30)38/h5-20H,1-4H3
InChIKeyMTAVSRIZCQJPOR-UHFFFAOYSA-N
MW508.63 g/mol
LogP5.29
Rot. Bonds4

About 1-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide

1-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide (PubChem CID 140943696) has the molecular formula C33H28N6 and a molecular weight of 508.63 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide.

Molecular Properties

Compound Name1-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide
PubChem CID140943696
Molecular FormulaC33H28N6
Molecular Weight508.63 g/mol
Exact Mass508.24
IUPAC Name1-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide
SMILESCc1nn(-c2ccccc2)c(C)c1-c1cc(-n2[c-][n+](C)c3ccccc32)cc(-n2[c-][n+](C)c3ccccc32)c1
InChIInChI=1S/C33H28N6/c1-23-33(24(2)39(34-23)26-12-6-5-7-13-26)25-18-27(37-21-35(3)29-14-8-10-16-31(29)37)20-28(19-25)38-22-36(4)30-15-9-11-17-32(30)38/h5-20H,1-4H3
InChIKeyMTAVSRIZCQJPOR-UHFFFAOYSA-N
XLogP5.29
TPSA35.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide?
The IUPAC name of 1-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide (CID 140943696) is 1-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide.
What is the SMILES notation for 1-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide?
The canonical SMILES for 1-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide is Cc1nn(-c2ccccc2)c(C)c1-c1cc(-n2[c-][n+](C)c3ccccc32)cc(-n2[c-][n+](C)c3ccccc32)c1.
What is the InChIKey of 1-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide?
The InChIKey is MTAVSRIZCQJPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N6/c1-23-33(24(2)39(34-23)26-12-6-5-7-13-26)25-18-27(37-21-35(3)29-14-8-10-16-31(29)37)20-28(19-25)38-22-36(4)30-15-9-11-17-32(30)38/h5-20H,1-4H3.
What are the key properties of 1-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide?
1-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide has a molecular weight of 508.63 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenyl]-3-methyl-2H-benzimidazol-3-ium-2-ide is sourced from PubChem (CID 140943696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).