iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);1-pyrazin-2-ylethenol

C40H30IrN8O3-2 — CID 147542788

About iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);1-pyrazin-2-ylethenol

iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);1-pyrazin-2-ylethenol (PubChem CID 147542788) has the molecular formula C40H30IrN8O3-2 and a molecular weight of 862.95 g/mol. Its IUPAC name is iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);1-pyrazin-2-ylethenol.

Molecular Properties

• Compound Name: iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);1-pyrazin-2-ylethenol
• PubChem CID: 147542788
• Molecular Formula: C40H30IrN8O3-2
• Molecular Weight: 862.95 g/mol
• Exact Mass: 863.21
• IUPAC Name: iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);1-pyrazin-2-ylethenol
• SMILES: C=C(O)c1cnccn1.COc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.COc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.[Ir]
• InChI: InChI=1S/2C17H12N3O.C6H6N2O.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;1-5(9)6-4-7-2-3-8-6;/h2*2-9,11H,1H3;2-4,9H,1H2;/q2*-1
• InChIKey: IRFUWQDPIUONIS-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 125.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.95
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);1-pyrazin-2-ylethenol?

The IUPAC name of iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);1-pyrazin-2-ylethenol (CID 147542788) is iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);1-pyrazin-2-ylethenol.

What is the SMILES notation for iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);1-pyrazin-2-ylethenol?

The canonical SMILES for iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);1-pyrazin-2-ylethenol is C=C(O)c1cnccn1.COc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.COc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.[Ir].

What is the InChIKey of iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);1-pyrazin-2-ylethenol?

The InChIKey is IRFUWQDPIUONIS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12N3O.C6H6N2O.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;1-5(9)6-4-7-2-3-8-6;/h2*2-9,11H,1H3;2-4,9H,1H2;/q2*-1;;.

What are the key properties of iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);1-pyrazin-2-ylethenol?

iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);1-pyrazin-2-ylethenol has a molecular weight of 862.95 g/mol, XLogP of 7.77, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);1-pyrazin-2-ylethenol is sourced from PubChem (CID 147542788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).