iridium(3+);bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine;bis(1,1,1-trifluoroethane)

C47H34F6IrN7 — CID 160729220

About iridium(3+);bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine;bis(1,1,1-trifluoroethane)

iridium(3+);bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine;bis(1,1,1-trifluoroethane) (PubChem CID 160729220) has the molecular formula C47H34F6IrN7 and a molecular weight of 1003.04 g/mol. Its IUPAC name is iridium(3+);bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine;bis(1,1,1-trifluoroethane).

Molecular Properties

• Compound Name: iridium(3+);bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine;bis(1,1,1-trifluoroethane)
• PubChem CID: 160729220
• Molecular Formula: C47H34F6IrN7
• Molecular Weight: 1003.04 g/mol
• Exact Mass: 1003.24
• IUPAC Name: iridium(3+);bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine;bis(1,1,1-trifluoroethane)
• SMILES: CC(F)(F)F.CC(F)(F)F.[Ir+3].[c-]1ccc2ccccc2c1-n1nc2ccccc2n1.[c-]1ccc2ccccc2c1-n1nc2ccccc2n1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/2C16H10N3.C11H8N.2C2H3F3.Ir/c2*1-2-8-13-12(6-1)7-5-11-16(13)19-17-14-9-3-4-10-15(14)18-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-2(3,4)5;/h2*1-10H;1-6,8-9H;2*1H3;/q3*-1;;;+3
• InChIKey: IVDNCSKXROPNKE-UHFFFAOYSA-N
• XLogP: 12.43
• TPSA: 74.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.04
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium(3+);bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine;bis(1,1,1-trifluoroethane)?

The IUPAC name of iridium(3+);bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine;bis(1,1,1-trifluoroethane) (CID 160729220) is iridium(3+);bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine;bis(1,1,1-trifluoroethane).

What is the SMILES notation for iridium(3+);bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine;bis(1,1,1-trifluoroethane)?

The canonical SMILES for iridium(3+);bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine;bis(1,1,1-trifluoroethane) is CC(F)(F)F.CC(F)(F)F.[Ir+3].[c-]1ccc2ccccc2c1-n1nc2ccccc2n1.[c-]1ccc2ccccc2c1-n1nc2ccccc2n1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of iridium(3+);bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine;bis(1,1,1-trifluoroethane)?

The InChIKey is IVDNCSKXROPNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H10N3.C11H8N.2C2H3F3.Ir/c2*1-2-8-13-12(6-1)7-5-11-16(13)19-17-14-9-3-4-10-15(14)18-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-2(3,4)5;/h2*1-10H;1-6,8-9H;2*1H3;/q3*-1;;;+3.

What are the key properties of iridium(3+);bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine;bis(1,1,1-trifluoroethane)?

iridium(3+);bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine;bis(1,1,1-trifluoroethane) has a molecular weight of 1003.04 g/mol, XLogP of 12.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine;bis(1,1,1-trifluoroethane) is sourced from PubChem (CID 160729220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).