iridium(3+);2-(3-isocyanobenzene-6-id-1-yl)-6-[1-phenyl-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine;pyridine

C35H24F3IrN6 — CID 58621188

About iridium(3+);2-(3-isocyanobenzene-6-id-1-yl)-6-[1-phenyl-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine;pyridine

iridium(3+);2-(3-isocyanobenzene-6-id-1-yl)-6-[1-phenyl-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine;pyridine (PubChem CID 58621188) has the molecular formula C35H24F3IrN6 and a molecular weight of 777.83 g/mol. Its IUPAC name is iridium(3+);2-(3-isocyanobenzene-6-id-1-yl)-6-[1-phenyl-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine;pyridine.

Molecular Properties

• Compound Name: iridium(3+);2-(3-isocyanobenzene-6-id-1-yl)-6-[1-phenyl-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine;pyridine
• PubChem CID: 58621188
• Molecular Formula: C35H24F3IrN6
• Molecular Weight: 777.83 g/mol
• Exact Mass: 778.16
• IUPAC Name: iridium(3+);2-(3-isocyanobenzene-6-id-1-yl)-6-[1-phenyl-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine;pyridine
• SMILES: [C-]#[N+]c1cc[c-]c(-c2cccc(C(C)(Cc3c[c-]ccc3)c3cccc(-c4cc(C(F)(F)F)n[n-]4)n3)n2)c1.[Ir+3].c1ccncc1
• InChI: InChI=1S/C30H19F3N5.C5H5N.Ir/c1-29(19-20-9-4-3-5-10-20,26-15-7-13-23(35-26)21-11-6-12-22(17-21)34-2)27-16-8-14-24(36-27)25-18-28(38-37-25)30(31,32)33;1-2-4-6-5-3-1;/h3-4,6-10,12-18H,19H2,1H3;1-5H;/q-3;;+3
• InChIKey: FNPZFMRTUMGPIV-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 70.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.83
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium(3+);2-(3-isocyanobenzene-6-id-1-yl)-6-[1-phenyl-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine;pyridine?

The IUPAC name of iridium(3+);2-(3-isocyanobenzene-6-id-1-yl)-6-[1-phenyl-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine;pyridine (CID 58621188) is iridium(3+);2-(3-isocyanobenzene-6-id-1-yl)-6-[1-phenyl-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine;pyridine.

What is the SMILES notation for iridium(3+);2-(3-isocyanobenzene-6-id-1-yl)-6-[1-phenyl-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine;pyridine?

The canonical SMILES for iridium(3+);2-(3-isocyanobenzene-6-id-1-yl)-6-[1-phenyl-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine;pyridine is [C-]#[N+]c1cc[c-]c(-c2cccc(C(C)(Cc3c[c-]ccc3)c3cccc(-c4cc(C(F)(F)F)n[n-]4)n3)n2)c1.[Ir+3].c1ccncc1.

What is the InChIKey of iridium(3+);2-(3-isocyanobenzene-6-id-1-yl)-6-[1-phenyl-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine;pyridine?

The InChIKey is FNPZFMRTUMGPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F3N5.C5H5N.Ir/c1-29(19-20-9-4-3-5-10-20,26-15-7-13-23(35-26)21-11-6-12-22(17-21)34-2)27-16-8-14-24(36-27)25-18-28(38-37-25)30(31,32)33;1-2-4-6-5-3-1;/h3-4,6-10,12-18H,19H2,1H3;1-5H;/q-3;;+3.

What are the key properties of iridium(3+);2-(3-isocyanobenzene-6-id-1-yl)-6-[1-phenyl-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine;pyridine?

iridium(3+);2-(3-isocyanobenzene-6-id-1-yl)-6-[1-phenyl-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine;pyridine has a molecular weight of 777.83 g/mol, XLogP of 7.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);2-(3-isocyanobenzene-6-id-1-yl)-6-[1-phenyl-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine;pyridine is sourced from PubChem (CID 58621188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).