3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;iridium(3+);4-phenyl-2-phenylpyridine;bis(2-phenylpyridine)

C90H61IrN8 — CID 159269416

About 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;iridium(3+);4-phenyl-2-phenylpyridine;bis(2-phenylpyridine)

3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;iridium(3+);4-phenyl-2-phenylpyridine;bis(2-phenylpyridine) (PubChem CID 159269416) has the molecular formula C90H61IrN8 and a molecular weight of 1446.75 g/mol. Its IUPAC name is 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;iridium(3+);4-phenyl-2-phenylpyridine;bis(2-phenylpyridine).

Molecular Properties

• Compound Name: 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;iridium(3+);4-phenyl-2-phenylpyridine;bis(2-phenylpyridine)
• PubChem CID: 159269416
• Molecular Formula: C90H61IrN8
• Molecular Weight: 1446.75 g/mol
• Exact Mass: 1446.46
• IUPAC Name: 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;iridium(3+);4-phenyl-2-phenylpyridine;bis(2-phenylpyridine)
• SMILES: [Ir+3].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)c3)n2)cc1
• InChI: InChI=1S/C51H33N5.C17H12N.2C11H8N.Ir/c1-4-15-34(16-5-1)49-52-50(35-17-6-2-7-18-35)54-51(53-49)38-19-14-22-40(31-38)56-45-25-12-10-23-41(45)43-29-27-37(33-48(43)56)36-28-30-47-44(32-36)42-24-11-13-26-46(42)55(47)39-20-8-3-9-21-39;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-33H;1-9,11-13H;2*1-6,8-9H;/q;3*-1;+3
• InChIKey: KJKHYNQMIPKBHA-UHFFFAOYSA-N
• XLogP: 22.04
• TPSA: 87.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1446.75
LogP ≤ 5	22.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;iridium(3+);4-phenyl-2-phenylpyridine;bis(2-phenylpyridine)?

The IUPAC name of 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;iridium(3+);4-phenyl-2-phenylpyridine;bis(2-phenylpyridine) (CID 159269416) is 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;iridium(3+);4-phenyl-2-phenylpyridine;bis(2-phenylpyridine).

What is the SMILES notation for 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;iridium(3+);4-phenyl-2-phenylpyridine;bis(2-phenylpyridine)?

The canonical SMILES for 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;iridium(3+);4-phenyl-2-phenylpyridine;bis(2-phenylpyridine) is [Ir+3].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)c3)n2)cc1.

What is the InChIKey of 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;iridium(3+);4-phenyl-2-phenylpyridine;bis(2-phenylpyridine)?

The InChIKey is KJKHYNQMIPKBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N5.C17H12N.2C11H8N.Ir/c1-4-15-34(16-5-1)49-52-50(35-17-6-2-7-18-35)54-51(53-49)38-19-14-22-40(31-38)56-45-25-12-10-23-41(45)43-29-27-37(33-48(43)56)36-28-30-47-44(32-36)42-24-11-13-26-46(42)55(47)39-20-8-3-9-21-39;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-33H;1-9,11-13H;2*1-6,8-9H;/q;3*-1;+3.

What are the key properties of 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;iridium(3+);4-phenyl-2-phenylpyridine;bis(2-phenylpyridine)?

3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;iridium(3+);4-phenyl-2-phenylpyridine;bis(2-phenylpyridine) has a molecular weight of 1446.75 g/mol, XLogP of 22.04, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;iridium(3+);4-phenyl-2-phenylpyridine;bis(2-phenylpyridine) is sourced from PubChem (CID 159269416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).