iridium;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol

C47H39IrN7O3-2 — CID 59307529

About iridium;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol

iridium;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol (PubChem CID 59307529) has the molecular formula C47H39IrN7O3-2 and a molecular weight of 942.09 g/mol. Its IUPAC name is iridium;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol.

Molecular Properties

• Compound Name: iridium;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol
• PubChem CID: 59307529
• Molecular Formula: C47H39IrN7O3-2
• Molecular Weight: 942.09 g/mol
• Exact Mass: 942.28
• IUPAC Name: iridium;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol
• SMILES: CC(C)Oc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.CC(C)Oc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.Oc1cccc2cccnc12.[Ir]
• InChI: InChI=1S/2C19H16N3O.C9H7NO.Ir/c2*1-13(2)23-19-12-11-18(14-7-3-4-8-15(14)19)22-20-16-9-5-6-10-17(16)21-22;11-8-5-1-3-7-4-2-6-10-9(7)8;/h2*3-10,12-13H,1-2H3;1-6,11H;/q2*-1
• InChIKey: OXIOKZAYRNYHMT-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 113.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.09
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	1
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;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol?

The IUPAC name of iridium;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol (CID 59307529) is iridium;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol.

What is the SMILES notation for iridium;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol?

The canonical SMILES for iridium;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol is CC(C)Oc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.CC(C)Oc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.Oc1cccc2cccnc12.[Ir].

What is the InChIKey of iridium;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol?

The InChIKey is OXIOKZAYRNYHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H16N3O.C9H7NO.Ir/c2*1-13(2)23-19-12-11-18(14-7-3-4-8-15(14)19)22-20-16-9-5-6-10-17(16)21-22;11-8-5-1-3-7-4-2-6-10-9(7)8;/h2*3-10,12-13H,1-2H3;1-6,11H;/q2*-1;;.

What are the key properties of iridium;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol?

iridium;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol has a molecular weight of 942.09 g/mol, XLogP of 10.26, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol is sourced from PubChem (CID 59307529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).