2-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+)

C64H45IrN6 — CID 165148749

About 2-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+)

2-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+) (PubChem CID 165148749) has the molecular formula C64H45IrN6 and a molecular weight of 1090.32 g/mol. Its IUPAC name is 2-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+).

Molecular Properties

• Compound Name: 2-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+)
• PubChem CID: 165148749
• Molecular Formula: C64H45IrN6
• Molecular Weight: 1090.32 g/mol
• Exact Mass: 1090.33
• IUPAC Name: 2-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+)
• SMILES: [Ir+3].[c-]1cc(CCc2cc(CCc3c[c-]c(-c4ccccn4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccn4)cc3)c2)ccc1-c1ccccn1
• InChI: InChI=1S/C64H45N6.Ir/c1-3-13-53(14-4-1)62-68-63(54-15-5-2-6-16-54)70-64(69-62)55-37-40-67-61(44-55)52-35-33-49(34-36-52)57-17-7-8-18-58(57)56-42-47(23-21-45-25-29-50(30-26-45)59-19-9-11-38-65-59)41-48(43-56)24-22-46-27-31-51(32-28-46)60-20-10-12-39-66-60;/h1-20,25-29,31,33-35,37-44H,21-24H2;/q-3;+3
• InChIKey: XNUAJOJCHSBQEC-UHFFFAOYSA-N
• XLogP: 14.36
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1090.32
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+)?

The IUPAC name of 2-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+) (CID 165148749) is 2-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+).

What is the SMILES notation for 2-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+)?

The canonical SMILES for 2-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+) is [Ir+3].[c-]1cc(CCc2cc(CCc3c[c-]c(-c4ccccn4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccn4)cc3)c2)ccc1-c1ccccn1.

What is the InChIKey of 2-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+)?

The InChIKey is XNUAJOJCHSBQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H45N6.Ir/c1-3-13-53(14-4-1)62-68-63(54-15-5-2-6-16-54)70-64(69-62)55-37-40-67-61(44-55)52-35-33-49(34-36-52)57-17-7-8-18-58(57)56-42-47(23-21-45-25-29-50(30-26-45)59-19-9-11-38-65-59)41-48(43-56)24-22-46-27-31-51(32-28-46)60-20-10-12-39-66-60;/h1-20,25-29,31,33-35,37-44H,21-24H2;/q-3;+3.

What are the key properties of 2-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+)?

2-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+) has a molecular weight of 1090.32 g/mol, XLogP of 14.36, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+) is sourced from PubChem (CID 165148749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).