2,8-dimethyl-6-[6-[2-methyl-5-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine

C49H37IrN5-2 — CID 171766330

About 2,8-dimethyl-6-[6-[2-methyl-5-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine

2,8-dimethyl-6-[6-[2-methyl-5-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine (PubChem CID 171766330) has the molecular formula C49H37IrN5-2 and a molecular weight of 888.09 g/mol. Its IUPAC name is 2,8-dimethyl-6-[6-[2-methyl-5-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine.

Molecular Properties

• Compound Name: 2,8-dimethyl-6-[6-[2-methyl-5-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine
• PubChem CID: 171766330
• Molecular Formula: C49H37IrN5-2
• Molecular Weight: 888.09 g/mol
• Exact Mass: 888.27
• IUPAC Name: 2,8-dimethyl-6-[6-[2-methyl-5-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine
• SMILES: Cc1ccnc(-c2[c-]cc(C)c(-c3cncc(-c4cc5ncc(C)cc5c5ccc(C)cc45)n3)c2)c1.[Ir].[c-]1cccc(-c2ccccc2)c1-c1ccccn1
• InChI: InChI=1S/C32H25N4.C17H12N.Ir/c1-19-5-8-24-26(11-19)28(15-30-27(24)12-21(3)16-35-30)32-18-33-17-31(36-32)25-14-23(7-6-22(25)4)29-13-20(2)9-10-34-29;1-2-8-14(9-3-1)15-10-4-5-11-16(15)17-12-6-7-13-18-17;/h5-6,8-18H,1-4H3;1-10,12-13H;/q2*-1
• InChIKey: TVNQQHZUQQPAKZ-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.09
LogP ≤ 5	11.82
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 2,8-dimethyl-6-[6-[2-methyl-5-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine?

The IUPAC name of 2,8-dimethyl-6-[6-[2-methyl-5-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine (CID 171766330) is 2,8-dimethyl-6-[6-[2-methyl-5-(4-methyl-2-pyridinyl)benzene-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 2,8-dimethyl-6-[6-[2-methyl-5-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine?

The canonical SMILES for 2,8-dimethyl-6-[6-[2-methyl-5-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine is Cc1ccnc(-c2[c-]cc(C)c(-c3cncc(-c4cc5ncc(C)cc5c5ccc(C)cc45)n3)c2)c1.[Ir].[c-]1cccc(-c2ccccc2)c1-c1ccccn1.

What is the InChIKey of 2,8-dimethyl-6-[6-[2-methyl-5-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine?

The InChIKey is TVNQQHZUQQPAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N4.C17H12N.Ir/c1-19-5-8-24-26(11-19)28(15-30-27(24)12-21(3)16-35-30)32-18-33-17-31(36-32)25-14-23(7-6-22(25)4)29-13-20(2)9-10-34-29;1-2-8-14(9-3-1)15-10-4-5-11-16(15)17-12-6-7-13-18-17;/h5-6,8-18H,1-4H3;1-10,12-13H;/q2*-1;.

What are the key properties of 2,8-dimethyl-6-[6-[2-methyl-5-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine?

2,8-dimethyl-6-[6-[2-methyl-5-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine has a molecular weight of 888.09 g/mol, XLogP of 11.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-dimethyl-6-[6-[2-methyl-5-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 171766330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).