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

C60H39IrN4- — CID 140786374

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

3-[3-[4-(3,5-diphenylphenyl)-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium (PubChem CID 140786374) has the molecular formula C60H39IrN4- and a molecular weight of 1008.22 g/mol. Its IUPAC name is 3-[3-[4-(3,5-diphenylphenyl)-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium.

Molecular Properties

• Compound Name: 3-[3-[4-(3,5-diphenylphenyl)-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
• PubChem CID: 140786374
• Molecular Formula: C60H39IrN4-
• Molecular Weight: 1008.22 g/mol
• Exact Mass: 1008.28
• IUPAC Name: 3-[3-[4-(3,5-diphenylphenyl)-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
• SMILES: [Ir].[c-]1ccc(-c2nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)nc(-c3cc(-c4ccccc4)cc(-c4ccccc4-c4ccccc4)c3)n2)cc1-c1cc2ccccc2cn1
• InChI: InChI=1S/C60H39N4.Ir/c1-5-18-41(19-6-1)49-33-50(42-20-7-2-8-21-42)36-53(35-49)59-62-58(47-29-17-28-46(32-47)57-39-45-26-13-14-27-48(45)40-61-57)63-60(64-59)54-37-51(43-22-9-3-10-23-43)34-52(38-54)56-31-16-15-30-55(56)44-24-11-4-12-25-44;/h1-27,29-40H;/q-1
• InChIKey: PFUIFAIXQMRGGB-UHFFFAOYSA-N
• XLogP: 15.22
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.22
LogP ≤ 5	15.22
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 3-[3-[4-(3,5-diphenylphenyl)-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium?

The IUPAC name of 3-[3-[4-(3,5-diphenylphenyl)-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium (CID 140786374) is 3-[3-[4-(3,5-diphenylphenyl)-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium.

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

The canonical SMILES for 3-[3-[4-(3,5-diphenylphenyl)-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium is [Ir].[c-]1ccc(-c2nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)nc(-c3cc(-c4ccccc4)cc(-c4ccccc4-c4ccccc4)c3)n2)cc1-c1cc2ccccc2cn1.

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

The InChIKey is PFUIFAIXQMRGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39N4.Ir/c1-5-18-41(19-6-1)49-33-50(42-20-7-2-8-21-42)36-53(35-49)59-62-58(47-29-17-28-46(32-47)57-39-45-26-13-14-27-48(45)40-61-57)63-60(64-59)54-37-51(43-22-9-3-10-23-43)34-52(38-54)56-31-16-15-30-55(56)44-24-11-4-12-25-44;/h1-27,29-40H;/q-1;.

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

3-[3-[4-(3,5-diphenylphenyl)-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium has a molecular weight of 1008.22 g/mol, XLogP of 15.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(3,5-diphenylphenyl)-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium is sourced from PubChem (CID 140786374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).