2,9-dimethyl-6-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine

C47H33IrN5-2 — CID 171766140

About 2,9-dimethyl-6-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine

2,9-dimethyl-6-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine (PubChem CID 171766140) has the molecular formula C47H33IrN5-2 and a molecular weight of 860.03 g/mol. Its IUPAC name is 2,9-dimethyl-6-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine.

Molecular Properties

• Compound Name: 2,9-dimethyl-6-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine
• PubChem CID: 171766140
• Molecular Formula: C47H33IrN5-2
• Molecular Weight: 860.03 g/mol
• Exact Mass: 860.24
• IUPAC Name: 2,9-dimethyl-6-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine
• SMILES: Cc1cnc2cc(-c3cncc(-c4cc[c-]c(-c5ccccn5)c4)n3)c3ccc(C)cc3c2c1.[Ir].[c-]1cccc(-c2ccccc2)c1-c1ccccn1
• InChI: InChI=1S/C30H21N4.C17H12N.Ir/c1-19-9-10-23-24(12-19)25-13-20(2)16-33-28(25)15-26(23)30-18-31-17-29(34-30)22-7-5-6-21(14-22)27-8-3-4-11-32-27;1-2-8-14(9-3-1)15-10-4-5-11-16(15)17-12-6-7-13-18-17;/h3-5,7-18H,1-2H3;1-10,12-13H;/q2*-1
• InChIKey: HHDWULWAINMCFV-UHFFFAOYSA-N
• XLogP: 11.20
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.03
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-6-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine?

The IUPAC name of 2,9-dimethyl-6-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine (CID 171766140) is 2,9-dimethyl-6-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine.

What is the SMILES notation for 2,9-dimethyl-6-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine?

The canonical SMILES for 2,9-dimethyl-6-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine is Cc1cnc2cc(-c3cncc(-c4cc[c-]c(-c5ccccn5)c4)n3)c3ccc(C)cc3c2c1.[Ir].[c-]1cccc(-c2ccccc2)c1-c1ccccn1.

What is the InChIKey of 2,9-dimethyl-6-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine?

The InChIKey is HHDWULWAINMCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N4.C17H12N.Ir/c1-19-9-10-23-24(12-19)25-13-20(2)16-33-28(25)15-26(23)30-18-31-17-29(34-30)22-7-5-6-21(14-22)27-8-3-4-11-32-27;1-2-8-14(9-3-1)15-10-4-5-11-16(15)17-12-6-7-13-18-17;/h3-5,7-18H,1-2H3;1-10,12-13H;/q2*-1;.

What are the key properties of 2,9-dimethyl-6-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine?

2,9-dimethyl-6-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine has a molecular weight of 860.03 g/mol, XLogP of 11.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,9-dimethyl-6-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 171766140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).