iridium(3+);bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide

C46H32IrN9O2 — CID 59307545

About iridium(3+);bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide

iridium(3+);bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide (PubChem CID 59307545) has the molecular formula C46H32IrN9O2 and a molecular weight of 935.04 g/mol. Its IUPAC name is iridium(3+);bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide.

Molecular Properties

• Compound Name: iridium(3+);bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide
• PubChem CID: 59307545
• Molecular Formula: C46H32IrN9O2
• Molecular Weight: 935.04 g/mol
• Exact Mass: 935.23
• IUPAC Name: iridium(3+);bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide
• SMILES: COc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.COc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.[Ir+3].c1ccc(-c2nc3ccccc3[n-]2)nc1
• InChI: InChI=1S/2C17H12N3O.C12H8N3.Ir/c2*1-21-17-11-10-16(12-6-2-3-7-13(12)17)20-18-14-8-4-5-9-15(14)19-20;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;/h2*2-9,11H,1H3;1-8H;/q3*-1;+3
• InChIKey: UWDYKUTYIGHSLH-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 119.76 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.04
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide?

The IUPAC name of iridium(3+);bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide (CID 59307545) is iridium(3+);bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide.

What is the SMILES notation for iridium(3+);bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide?

The canonical SMILES for iridium(3+);bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide is COc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.COc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.[Ir+3].c1ccc(-c2nc3ccccc3[n-]2)nc1.

What is the InChIKey of iridium(3+);bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide?

The InChIKey is UWDYKUTYIGHSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12N3O.C12H8N3.Ir/c2*1-21-17-11-10-16(12-6-2-3-7-13(12)17)20-18-14-8-4-5-9-15(14)19-20;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;/h2*2-9,11H,1H3;1-8H;/q3*-1;+3.

What are the key properties of iridium(3+);bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide?

iridium(3+);bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide has a molecular weight of 935.04 g/mol, XLogP of 9.02, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide is sourced from PubChem (CID 59307545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).