Iridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane)

C₄₆H₃₇F₆IrN₇O-2 — CID 158842182

About Iridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane)

Iridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane) (PubChem CID 158842182) has the molecular formula C₄₆H₃₇F₆IrN₇O-2 and a molecular weight of 1010.05 g/mol. Its IUPAC name is iridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane).

Molecular Properties

• Compound Name: Iridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane)
• PubChem CID: 158842182
• Molecular Formula: C₄₆H₃₇F₆IrN₇O-2
• Molecular Weight: 1010.05 g/mol
• Exact Mass: 1010.26
• IUPAC Name: iridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane)
• SMILES: C.CC(F)(F)F.CC(F)(F)F.Oc1cccc2cccnc12.[Ir].[c-]1ccc2ccccc2c1-n1nc2ccccc2n1.[c-]1ccc2ccccc2c1-n1nc2ccccc2n1
• InChI: InChI=1S/2C16H10N3.C9H7NO.2C2H3F3.CH4.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;11-8-5-1-3-7-4-2-6-10-9(7)8;2*1-2(3,4)5;;/h2*1-10H;1-6,11H;2*1H3;1H4;/q2*-1
• InChIKey: OWPQFXVNELNCRS-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 94.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.05
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Iridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane)?

The IUPAC name of Iridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane) (CID 158842182) is iridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane).

What is the SMILES notation for Iridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane)?

The canonical SMILES for Iridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane) is C.CC(F)(F)F.CC(F)(F)F.Oc1cccc2cccnc12.[Ir].[c-]1ccc2ccccc2c1-n1nc2ccccc2n1.[c-]1ccc2ccccc2c1-n1nc2ccccc2n1.

What is the InChIKey of Iridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane)?

The InChIKey is OWPQFXVNELNCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H10N3.C9H7NO.2C2H3F3.CH4.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;11-8-5-1-3-7-4-2-6-10-9(7)8;2*1-2(3,4)5;;/h2*1-10H;1-6,11H;2*1H3;1H4;/q2*-1;;;;;.

What are the key properties of Iridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane)?

Iridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane) has a molecular weight of 1010.05 g/mol, XLogP of 12.46, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Iridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane) is sourced from PubChem (CID 158842182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158842182 — identifiers, structure, computed properties (public domain)

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