2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;1-phenyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine

C47H35F4IrN4S-3 — CID 169301112

IUPAC2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;1-phenyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCC(C)(Cc1ccc2c(c1)sc1c(-c3[c-]cccc3)nccc12)C(F)(F)F.C[n+]1[c-]n(-c2[c-]cccc2)c2ccccc21.Fc1c[c-]c(-c2ccccn2)cc1.[Ir]
InChIInChI=1S/C22H17F3NS.C14H11N2.C11H7FN.Ir/c1-21(2,22(23,24)25)13-14-8-9-16-17-10-11-26-19(15-6-4-3-5-7-15)20(17)27-18(16)12-14;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;/h3-6,8-12H,13H2,1-2H3;2-7,9-10H,1H3;1-4,6-8H;/q3*-1;
InChIKeyMUVQRWCCNYMHAA-UHFFFAOYSA-N
MW956.10 g/mol
LogP11.79
Rot. Bonds5

About 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;1-phenyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine

2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;1-phenyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 169301112) has the molecular formula C47H35F4IrN4S-3 and a molecular weight of 956.10 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;1-phenyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;1-phenyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID169301112
Molecular FormulaC47H35F4IrN4S-3
Molecular Weight956.10 g/mol
Exact Mass956.22
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;1-phenyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCC(C)(Cc1ccc2c(c1)sc1c(-c3[c-]cccc3)nccc12)C(F)(F)F.C[n+]1[c-]n(-c2[c-]cccc2)c2ccccc21.Fc1c[c-]c(-c2ccccn2)cc1.[Ir]
InChIInChI=1S/C22H17F3NS.C14H11N2.C11H7FN.Ir/c1-21(2,22(23,24)25)13-14-8-9-16-17-10-11-26-19(15-6-4-3-5-7-15)20(17)27-18(16)12-14;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;/h3-6,8-12H,13H2,1-2H3;2-7,9-10H,1H3;1-4,6-8H;/q3*-1;
InChIKeyMUVQRWCCNYMHAA-UHFFFAOYSA-N
XLogP11.79
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.10
LogP ≤ 511.79
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 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;1-phenyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;1-phenyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine (CID 169301112) is 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;1-phenyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;1-phenyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;1-phenyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine is CC(C)(Cc1ccc2c(c1)sc1c(-c3[c-]cccc3)nccc12)C(F)(F)F.C[n+]1[c-]n(-c2[c-]cccc2)c2ccccc21.Fc1c[c-]c(-c2ccccn2)cc1.[Ir].
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;1-phenyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is MUVQRWCCNYMHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3NS.C14H11N2.C11H7FN.Ir/c1-21(2,22(23,24)25)13-14-8-9-16-17-10-11-26-19(15-6-4-3-5-7-15)20(17)27-18(16)12-14;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;/h3-6,8-12H,13H2,1-2H3;2-7,9-10H,1H3;1-4,6-8H;/q3*-1;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;1-phenyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?
2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;1-phenyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 956.10 g/mol, XLogP of 11.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;1-phenyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 169301112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).