1-[3-[4-(3,5-diphenylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium

C48H31IrN4- — CID 140786279

About 1-[3-[4-(3,5-diphenylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium

1-[3-[4-(3,5-diphenylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium (PubChem CID 140786279) has the molecular formula C48H31IrN4- and a molecular weight of 856.02 g/mol. Its IUPAC name is 1-[3-[4-(3,5-diphenylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium.

Molecular Properties

• Compound Name: 1-[3-[4-(3,5-diphenylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
• PubChem CID: 140786279
• Molecular Formula: C48H31IrN4-
• Molecular Weight: 856.02 g/mol
• Exact Mass: 856.22
• IUPAC Name: 1-[3-[4-(3,5-diphenylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
• SMILES: [Ir].[c-]1ccc(-c2nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)nc(-c3ccccc3-c3ccccc3)n2)cc1-c1nccc2ccccc12
• InChI: InChI=1S/C48H31N4.Ir/c1-4-15-33(16-5-1)39-30-40(34-17-6-2-7-18-34)32-41(31-39)47-50-46(51-48(52-47)44-26-13-12-24-42(44)35-19-8-3-9-20-35)38-23-14-22-37(29-38)45-43-25-11-10-21-36(43)27-28-49-45;/h1-21,23-32H;/q-1
• InChIKey: ATRXRKQEFJTFKE-UHFFFAOYSA-N
• XLogP: 11.89
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.02
LogP ≤ 5	11.89
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 1-[3-[4-(3,5-diphenylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium?

The IUPAC name of 1-[3-[4-(3,5-diphenylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium (CID 140786279) is 1-[3-[4-(3,5-diphenylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium.

What is the SMILES notation for 1-[3-[4-(3,5-diphenylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium?

The canonical SMILES for 1-[3-[4-(3,5-diphenylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium is [Ir].[c-]1ccc(-c2nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)nc(-c3ccccc3-c3ccccc3)n2)cc1-c1nccc2ccccc12.

What is the InChIKey of 1-[3-[4-(3,5-diphenylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium?

The InChIKey is ATRXRKQEFJTFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N4.Ir/c1-4-15-33(16-5-1)39-30-40(34-17-6-2-7-18-34)32-41(31-39)47-50-46(51-48(52-47)44-26-13-12-24-42(44)35-19-8-3-9-20-35)38-23-14-22-37(29-38)45-43-25-11-10-21-36(43)27-28-49-45;/h1-21,23-32H;/q-1;.

What are the key properties of 1-[3-[4-(3,5-diphenylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium?

1-[3-[4-(3,5-diphenylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium has a molecular weight of 856.02 g/mol, XLogP of 11.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(3,5-diphenylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium is sourced from PubChem (CID 140786279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).