iridium;2-[4-[2-[3-[2-[4-(1-methyl-2H-imidazol-3-id-2-yl)benzene-5-id-1-yl]ethyl]-5-[2-[4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine

C60H49IrN5-4 — CID 165149568

About iridium;2-[4-[2-[3-[2-[4-(1-methyl-2H-imidazol-3-id-2-yl)benzene-5-id-1-yl]ethyl]-5-[2-[4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine

iridium;2-[4-[2-[3-[2-[4-(1-methyl-2H-imidazol-3-id-2-yl)benzene-5-id-1-yl]ethyl]-5-[2-[4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine (PubChem CID 165149568) has the molecular formula C60H49IrN5-4 and a molecular weight of 1035.32 g/mol. Its IUPAC name is iridium;2-[4-[2-[3-[2-[4-(1-methyl-2H-imidazol-3-id-2-yl)benzene-5-id-1-yl]ethyl]-5-[2-[4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: iridium;2-[4-[2-[3-[2-[4-(1-methyl-2H-imidazol-3-id-2-yl)benzene-5-id-1-yl]ethyl]-5-[2-[4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
• PubChem CID: 165149568
• Molecular Formula: C60H49IrN5-4
• Molecular Weight: 1035.32 g/mol
• Exact Mass: 1035.38
• IUPAC Name: iridium;2-[4-[2-[3-[2-[4-(1-methyl-2H-imidazol-3-id-2-yl)benzene-5-id-1-yl]ethyl]-5-[2-[4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
• SMILES: [2H]C([2H])([2H])c1ccc(-c2[c-]cc(-c3ccccc3-c3cc(CCc4c[c-]c(-c5nccn5C)cc4)cc(CCc4c[c-]c(C5[N-]C=CN5C)cc4)c3)c(-c3ccc(-c4ccccc4)cc3)c2)nc1.[Ir]
• InChI: InChI=1S/C60H49N5.Ir/c1-42-13-32-58(63-41-42)52-30-31-56(57(40-52)49-28-26-48(27-29-49)47-9-5-4-6-10-47)55-12-8-7-11-54(55)53-38-45(16-14-43-18-22-50(23-19-43)59-61-33-35-64(59)2)37-46(39-53)17-15-44-20-24-51(25-21-44)60-62-34-36-65(60)3;/h4-13,18-22,24,26-29,31-41,59H,14-17H2,1-3H3;/q-4;/i1D3
• InChIKey: PSZYISUFXSHCEX-NIIDSAIPSA-N
• XLogP: 13.88
• TPSA: 48.05 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.32
LogP ≤ 5	13.88
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 iridium;2-[4-[2-[3-[2-[4-(1-methyl-2H-imidazol-3-id-2-yl)benzene-5-id-1-yl]ethyl]-5-[2-[4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine?

The IUPAC name of iridium;2-[4-[2-[3-[2-[4-(1-methyl-2H-imidazol-3-id-2-yl)benzene-5-id-1-yl]ethyl]-5-[2-[4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine (CID 165149568) is iridium;2-[4-[2-[3-[2-[4-(1-methyl-2H-imidazol-3-id-2-yl)benzene-5-id-1-yl]ethyl]-5-[2-[4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine.

What is the SMILES notation for iridium;2-[4-[2-[3-[2-[4-(1-methyl-2H-imidazol-3-id-2-yl)benzene-5-id-1-yl]ethyl]-5-[2-[4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine?

The canonical SMILES for iridium;2-[4-[2-[3-[2-[4-(1-methyl-2H-imidazol-3-id-2-yl)benzene-5-id-1-yl]ethyl]-5-[2-[4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1ccc(-c2[c-]cc(-c3ccccc3-c3cc(CCc4c[c-]c(-c5nccn5C)cc4)cc(CCc4c[c-]c(C5[N-]C=CN5C)cc4)c3)c(-c3ccc(-c4ccccc4)cc3)c2)nc1.[Ir].

What is the InChIKey of iridium;2-[4-[2-[3-[2-[4-(1-methyl-2H-imidazol-3-id-2-yl)benzene-5-id-1-yl]ethyl]-5-[2-[4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine?

The InChIKey is PSZYISUFXSHCEX-NIIDSAIPSA-N. The full InChI is InChI=1S/C60H49N5.Ir/c1-42-13-32-58(63-41-42)52-30-31-56(57(40-52)49-28-26-48(27-29-49)47-9-5-4-6-10-47)55-12-8-7-11-54(55)53-38-45(16-14-43-18-22-50(23-19-43)59-61-33-35-64(59)2)37-46(39-53)17-15-44-20-24-51(25-21-44)60-62-34-36-65(60)3;/h4-13,18-22,24,26-29,31-41,59H,14-17H2,1-3H3;/q-4;/i1D3;.

What are the key properties of iridium;2-[4-[2-[3-[2-[4-(1-methyl-2H-imidazol-3-id-2-yl)benzene-5-id-1-yl]ethyl]-5-[2-[4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine?

iridium;2-[4-[2-[3-[2-[4-(1-methyl-2H-imidazol-3-id-2-yl)benzene-5-id-1-yl]ethyl]-5-[2-[4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine has a molecular weight of 1035.32 g/mol, XLogP of 13.88, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-[4-[2-[3-[2-[4-(1-methyl-2H-imidazol-3-id-2-yl)benzene-5-id-1-yl]ethyl]-5-[2-[4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 165149568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).