iridium(3+);pyridine-2-carboxylate;bis(7-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-5H-benzotriazol-5-ide)

C34H16F12IrN7O2 — CID 15976408

About iridium(3+);pyridine-2-carboxylate;bis(7-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-5H-benzotriazol-5-ide)

iridium(3+);pyridine-2-carboxylate;bis(7-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-5H-benzotriazol-5-ide) (PubChem CID 15976408) has the molecular formula C34H16F12IrN7O2 and a molecular weight of 974.74 g/mol. Its IUPAC name is iridium(3+);pyridine-2-carboxylate;bis(7-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-5H-benzotriazol-5-ide).

Molecular Properties

• Compound Name: iridium(3+);pyridine-2-carboxylate;bis(7-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-5H-benzotriazol-5-ide)
• PubChem CID: 15976408
• Molecular Formula: C34H16F12IrN7O2
• Molecular Weight: 974.74 g/mol
• Exact Mass: 975.08
• IUPAC Name: iridium(3+);pyridine-2-carboxylate;bis(7-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-5H-benzotriazol-5-ide)
• SMILES: FC(F)(F)c1ccc(-n2nc3c[c-]cc(C(F)(F)F)c3n2)cc1.FC(F)(F)c1ccc(-n2nc3c[c-]cc(C(F)(F)F)c3n2)cc1.O=C([O-])c1ccccn1.[Ir+3]
• InChI: InChI=1S/2C14H6F6N3.C6H5NO2.Ir/c2*15-13(16,17)8-4-6-9(7-5-8)23-21-11-3-1-2-10(12(11)22-23)14(18,19)20;8-6(9)5-3-1-2-4-7-5;/h2*2-7H;1-4H,(H,8,9);/q2*-1;;+3/p-1
• InChIKey: QSBUNLDAFQRCSQ-UHFFFAOYSA-M
• XLogP: 7.96
• TPSA: 114.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.74
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium(3+);pyridine-2-carboxylate;bis(7-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-5H-benzotriazol-5-ide)?

The IUPAC name of iridium(3+);pyridine-2-carboxylate;bis(7-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-5H-benzotriazol-5-ide) (CID 15976408) is iridium(3+);pyridine-2-carboxylate;bis(7-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-5H-benzotriazol-5-ide).

What is the SMILES notation for iridium(3+);pyridine-2-carboxylate;bis(7-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-5H-benzotriazol-5-ide)?

The canonical SMILES for iridium(3+);pyridine-2-carboxylate;bis(7-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-5H-benzotriazol-5-ide) is FC(F)(F)c1ccc(-n2nc3c[c-]cc(C(F)(F)F)c3n2)cc1.FC(F)(F)c1ccc(-n2nc3c[c-]cc(C(F)(F)F)c3n2)cc1.O=C([O-])c1ccccn1.[Ir+3].

What is the InChIKey of iridium(3+);pyridine-2-carboxylate;bis(7-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-5H-benzotriazol-5-ide)?

The InChIKey is QSBUNLDAFQRCSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/2C14H6F6N3.C6H5NO2.Ir/c2*15-13(16,17)8-4-6-9(7-5-8)23-21-11-3-1-2-10(12(11)22-23)14(18,19)20;8-6(9)5-3-1-2-4-7-5;/h2*2-7H;1-4H,(H,8,9);/q2*-1;;+3/p-1.

What are the key properties of iridium(3+);pyridine-2-carboxylate;bis(7-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-5H-benzotriazol-5-ide)?

iridium(3+);pyridine-2-carboxylate;bis(7-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-5H-benzotriazol-5-ide) has a molecular weight of 974.74 g/mol, XLogP of 7.96, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);pyridine-2-carboxylate;bis(7-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-5H-benzotriazol-5-ide) is sourced from PubChem (CID 15976408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).