8-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-5-[3-(2,4-dimethylphenyl)-5-phenylphenyl]-2-phenylquinoxaline;iridium;4-methyl-2-phenylpyridine

C61H50IrN4-2 — CID 171751737

About 8-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-5-[3-(2,4-dimethylphenyl)-5-phenylphenyl]-2-phenylquinoxaline;iridium;4-methyl-2-phenylpyridine

8-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-5-[3-(2,4-dimethylphenyl)-5-phenylphenyl]-2-phenylquinoxaline;iridium;4-methyl-2-phenylpyridine (PubChem CID 171751737) has the molecular formula C61H50IrN4-2 and a molecular weight of 1031.32 g/mol. Its IUPAC name is 8-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-5-[3-(2,4-dimethylphenyl)-5-phenylphenyl]-2-phenylquinoxaline;iridium;4-methyl-2-phenylpyridine.

Molecular Properties

• Compound Name: 8-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-5-[3-(2,4-dimethylphenyl)-5-phenylphenyl]-2-phenylquinoxaline;iridium;4-methyl-2-phenylpyridine
• PubChem CID: 171751737
• Molecular Formula: C61H50IrN4-2
• Molecular Weight: 1031.32 g/mol
• Exact Mass: 1031.37
• IUPAC Name: 8-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-5-[3-(2,4-dimethylphenyl)-5-phenylphenyl]-2-phenylquinoxaline;iridium;4-methyl-2-phenylpyridine
• SMILES: Cc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(-c4cc[c-]c(-c5cc(C(C)(C)C)ccn5)c4)c4nc(-c5ccccc5)cnc34)c2)c(C)c1.Cc1ccnc(-c2[c-]cccc2)c1.[Ir]
• InChI: InChI=1S/C49H40N3.C12H10N.Ir/c1-32-19-20-42(33(2)25-32)39-27-38(34-13-8-6-9-14-34)28-40(29-39)44-22-21-43(48-47(44)51-31-46(52-48)35-15-10-7-11-16-35)36-17-12-18-37(26-36)45-30-41(23-24-50-45)49(3,4)5;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;/h6-17,19-31H,1-5H3;2-5,7-9H,1H3;/q2*-1
• InChIKey: SVONQMYBXHHKRI-UHFFFAOYSA-N
• XLogP: 15.60
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.32
LogP ≤ 5	15.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-5-[3-(2,4-dimethylphenyl)-5-phenylphenyl]-2-phenylquinoxaline;iridium;4-methyl-2-phenylpyridine?

The IUPAC name of 8-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-5-[3-(2,4-dimethylphenyl)-5-phenylphenyl]-2-phenylquinoxaline;iridium;4-methyl-2-phenylpyridine (CID 171751737) is 8-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-5-[3-(2,4-dimethylphenyl)-5-phenylphenyl]-2-phenylquinoxaline;iridium;4-methyl-2-phenylpyridine.

What is the SMILES notation for 8-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-5-[3-(2,4-dimethylphenyl)-5-phenylphenyl]-2-phenylquinoxaline;iridium;4-methyl-2-phenylpyridine?

The canonical SMILES for 8-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-5-[3-(2,4-dimethylphenyl)-5-phenylphenyl]-2-phenylquinoxaline;iridium;4-methyl-2-phenylpyridine is Cc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(-c4cc[c-]c(-c5cc(C(C)(C)C)ccn5)c4)c4nc(-c5ccccc5)cnc34)c2)c(C)c1.Cc1ccnc(-c2[c-]cccc2)c1.[Ir].

What is the InChIKey of 8-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-5-[3-(2,4-dimethylphenyl)-5-phenylphenyl]-2-phenylquinoxaline;iridium;4-methyl-2-phenylpyridine?

The InChIKey is SVONQMYBXHHKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40N3.C12H10N.Ir/c1-32-19-20-42(33(2)25-32)39-27-38(34-13-8-6-9-14-34)28-40(29-39)44-22-21-43(48-47(44)51-31-46(52-48)35-15-10-7-11-16-35)36-17-12-18-37(26-36)45-30-41(23-24-50-45)49(3,4)5;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;/h6-17,19-31H,1-5H3;2-5,7-9H,1H3;/q2*-1;.

What are the key properties of 8-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-5-[3-(2,4-dimethylphenyl)-5-phenylphenyl]-2-phenylquinoxaline;iridium;4-methyl-2-phenylpyridine?

8-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-5-[3-(2,4-dimethylphenyl)-5-phenylphenyl]-2-phenylquinoxaline;iridium;4-methyl-2-phenylpyridine has a molecular weight of 1031.32 g/mol, XLogP of 15.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-5-[3-(2,4-dimethylphenyl)-5-phenylphenyl]-2-phenylquinoxaline;iridium;4-methyl-2-phenylpyridine is sourced from PubChem (CID 171751737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).