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

C58H43IrN4 — CID 169297658

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

4-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]benzonitrile;iridium(3+) (PubChem CID 169297658) has the molecular formula C58H43IrN4 and a molecular weight of 988.23 g/mol. Its IUPAC name is 4-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]benzonitrile;iridium(3+).

Molecular Properties

• Compound Name: 4-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]benzonitrile;iridium(3+)
• PubChem CID: 169297658
• Molecular Formula: C58H43IrN4
• Molecular Weight: 988.23 g/mol
• Exact Mass: 988.31
• IUPAC Name: 4-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]benzonitrile;iridium(3+)
• SMILES: Cc1ccc(-c2[c-]cc(CCc3cc(CCc4c[c-]c(-c5ccc(C)cn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4ccc(C#N)cc4)c3)cc2)nc1.[Ir+3]
• InChI: InChI=1S/C58H43N4.Ir/c1-40-10-30-57(61-38-40)48-24-16-42(17-25-48)12-14-45-33-46(15-13-43-18-26-49(27-19-43)58-31-11-41(2)39-62-58)35-51(34-45)52-7-3-4-8-53(52)54-29-28-50(56-9-5-6-32-60-56)36-55(54)47-22-20-44(37-59)21-23-47;/h3-11,16-24,26,29-36,38-39H,12-15H2,1-2H3;/q-3;+3
• InChIKey: BRXFMTOWJMUAQO-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.23
LogP ≤ 5	13.33
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-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]benzonitrile;iridium(3+)?

The IUPAC name of 4-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]benzonitrile;iridium(3+) (CID 169297658) is 4-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]benzonitrile;iridium(3+).

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

The canonical SMILES for 4-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]benzonitrile;iridium(3+) is Cc1ccc(-c2[c-]cc(CCc3cc(CCc4c[c-]c(-c5ccc(C)cn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4ccc(C#N)cc4)c3)cc2)nc1.[Ir+3].

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

The InChIKey is BRXFMTOWJMUAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H43N4.Ir/c1-40-10-30-57(61-38-40)48-24-16-42(17-25-48)12-14-45-33-46(15-13-43-18-26-49(27-19-43)58-31-11-41(2)39-62-58)35-51(34-45)52-7-3-4-8-53(52)54-29-28-50(56-9-5-6-32-60-56)36-55(54)47-22-20-44(37-59)21-23-47;/h3-11,16-24,26,29-36,38-39H,12-15H2,1-2H3;/q-3;+3.

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

4-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]benzonitrile;iridium(3+) has a molecular weight of 988.23 g/mol, XLogP of 13.33, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]benzonitrile;iridium(3+) is sourced from PubChem (CID 169297658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).