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

C63H43F2IrN4 — CID 169297637

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

4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]phenyl]-2,5-difluorobenzonitrile;iridium(3+) (PubChem CID 169297637) has the molecular formula C63H43F2IrN4 and a molecular weight of 1089.30 g/mol. Its IUPAC name is 4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]phenyl]-2,5-difluorobenzonitrile;iridium(3+).

Molecular Properties

• Compound Name: 4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]phenyl]-2,5-difluorobenzonitrile;iridium(3+)
• PubChem CID: 169297637
• Molecular Formula: C63H43F2IrN4
• Molecular Weight: 1089.30 g/mol
• Exact Mass: 1089.33
• IUPAC Name: 4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]phenyl]-2,5-difluorobenzonitrile;iridium(3+)
• SMILES: [2H]C([2H])([2H])c1ccc(-c2[c-]cc(-c3ccccc3-c3cc(CCc4c[c-]c(-c5ccccn5)cc4)cc(CCc4c[c-]c(-c5ccccn5)cc4)c3)c(-c3ccc(-c4cc(F)c(C#N)cc4F)cc3)c2)nc1.[Ir+3]
• InChI: InChI=1S/C63H43F2N4.Ir/c1-42-12-31-63(69-41-42)51-29-30-56(57(37-51)47-25-27-48(28-26-47)58-39-59(64)53(40-66)38-60(58)65)55-9-3-2-8-54(55)52-35-45(15-13-43-17-21-49(22-18-43)61-10-4-6-32-67-61)34-46(36-52)16-14-44-19-23-50(24-20-44)62-11-5-7-33-68-62;/h2-12,17-21,23,25-28,30-39,41H,13-16H2,1H3;/q-3;+3/i1D3
• InChIKey: OTSNYSOLSTUNLA-NIIDSAIPSA-N
• XLogP: 14.97
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1089.30
LogP ≤ 5	14.97
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 4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]phenyl]-2,5-difluorobenzonitrile;iridium(3+)?

The IUPAC name of 4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]phenyl]-2,5-difluorobenzonitrile;iridium(3+) (CID 169297637) is 4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]phenyl]-2,5-difluorobenzonitrile;iridium(3+).

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

The canonical SMILES for 4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]phenyl]-2,5-difluorobenzonitrile;iridium(3+) is [2H]C([2H])([2H])c1ccc(-c2[c-]cc(-c3ccccc3-c3cc(CCc4c[c-]c(-c5ccccn5)cc4)cc(CCc4c[c-]c(-c5ccccn5)cc4)c3)c(-c3ccc(-c4cc(F)c(C#N)cc4F)cc3)c2)nc1.[Ir+3].

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

The InChIKey is OTSNYSOLSTUNLA-NIIDSAIPSA-N. The full InChI is InChI=1S/C63H43F2N4.Ir/c1-42-12-31-63(69-41-42)51-29-30-56(57(37-51)47-25-27-48(28-26-47)58-39-59(64)53(40-66)38-60(58)65)55-9-3-2-8-54(55)52-35-45(15-13-43-17-21-49(22-18-43)61-10-4-6-32-67-61)34-46(36-52)16-14-44-19-23-50(24-20-44)62-11-5-7-33-68-62;/h2-12,17-21,23,25-28,30-39,41H,13-16H2,1H3;/q-3;+3/i1D3;.

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

4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]phenyl]-2,5-difluorobenzonitrile;iridium(3+) has a molecular weight of 1089.30 g/mol, XLogP of 14.97, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]phenyl]-2,5-difluorobenzonitrile;iridium(3+) is sourced from PubChem (CID 169297637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).