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

C59H45IrN4 — CID 169297645

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

4-[2-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)benzene-4-id-1-yl]benzonitrile;iridium(3+) (PubChem CID 169297645) has the molecular formula C59H45IrN4 and a molecular weight of 1002.25 g/mol. Its IUPAC name is 4-[2-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)benzene-4-id-1-yl]benzonitrile;iridium(3+).

Molecular Properties

• Compound Name: 4-[2-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)benzene-4-id-1-yl]benzonitrile;iridium(3+)
• PubChem CID: 169297645
• Molecular Formula: C59H45IrN4
• Molecular Weight: 1002.25 g/mol
• Exact Mass: 1002.33
• IUPAC Name: 4-[2-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)benzene-4-id-1-yl]benzonitrile;iridium(3+)
• SMILES: Cc1ccc(-c2[c-]cc(-c3ccccc3-c3cc(CCc4c[c-]c(-c5cc(C)ccn5)cc4)cc(CCc4c[c-]c(-c5cc(C)ccn5)cc4)c3)c(-c3ccc(C#N)cc3)c2)nc1.[Ir+3]
• InChI: InChI=1S/C59H45N4.Ir/c1-40-28-30-61-58(32-40)49-21-13-43(14-22-49)9-11-46-34-47(12-10-44-15-23-50(24-16-44)59-33-41(2)29-31-62-59)36-52(35-46)53-6-4-5-7-54(53)55-26-25-51(57-27-8-42(3)39-63-57)37-56(55)48-19-17-45(38-60)18-20-48;/h4-8,13-21,23,26-37,39H,9-12H2,1-3H3;/q-3;+3
• InChIKey: DENWEVSIVJFWRJ-UHFFFAOYSA-N
• XLogP: 13.64
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.25
LogP ≤ 5	13.64
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-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)benzene-4-id-1-yl]benzonitrile;iridium(3+)?

The IUPAC name of 4-[2-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)benzene-4-id-1-yl]benzonitrile;iridium(3+) (CID 169297645) is 4-[2-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)benzene-4-id-1-yl]benzonitrile;iridium(3+).

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

The canonical SMILES for 4-[2-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)benzene-4-id-1-yl]benzonitrile;iridium(3+) is Cc1ccc(-c2[c-]cc(-c3ccccc3-c3cc(CCc4c[c-]c(-c5cc(C)ccn5)cc4)cc(CCc4c[c-]c(-c5cc(C)ccn5)cc4)c3)c(-c3ccc(C#N)cc3)c2)nc1.[Ir+3].

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

The InChIKey is DENWEVSIVJFWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H45N4.Ir/c1-40-28-30-61-58(32-40)49-21-13-43(14-22-49)9-11-46-34-47(12-10-44-15-23-50(24-16-44)59-33-41(2)29-31-62-59)36-52(35-46)53-6-4-5-7-54(53)55-26-25-51(57-27-8-42(3)39-63-57)37-56(55)48-19-17-45(38-60)18-20-48;/h4-8,13-21,23,26-37,39H,9-12H2,1-3H3;/q-3;+3.

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

4-[2-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)benzene-4-id-1-yl]benzonitrile;iridium(3+) has a molecular weight of 1002.25 g/mol, XLogP of 13.64, 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-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)benzene-4-id-1-yl]benzonitrile;iridium(3+) is sourced from PubChem (CID 169297645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).