5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(3,5-dicyclohexylphenyl)-2-phenylpyridine;iridium(3+)

C67H68IrN3 — CID 171405075

About 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(3,5-dicyclohexylphenyl)-2-phenylpyridine;iridium(3+)

5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(3,5-dicyclohexylphenyl)-2-phenylpyridine;iridium(3+) (PubChem CID 171405075) has the molecular formula C67H68IrN3 and a molecular weight of 1111.54 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(3,5-dicyclohexylphenyl)-2-phenylpyridine;iridium(3+).

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(3,5-dicyclohexylphenyl)-2-phenylpyridine;iridium(3+)
• PubChem CID: 171405075
• Molecular Formula: C67H68IrN3
• Molecular Weight: 1111.54 g/mol
• Exact Mass: 1111.53
• IUPAC Name: 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(3,5-dicyclohexylphenyl)-2-phenylpyridine;iridium(3+)
• SMILES: [2H]C([2H])(c1cc(CC(C)(C)c2ccc(-c3[c-]cccc3)nc2)cc(CC(C)(C)c2ccc(-c3[c-]cccc3)nc2)c1)C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1-c1cc(C2CCCCC2)cc(C2CCCCC2)c1.[Ir+3]
• InChI: InChI=1S/C67H68N3.Ir/c1-66(2,60-32-34-63(69-46-60)53-24-14-7-15-25-53)43-49-36-48(37-50(38-49)44-67(3,4)61-33-35-64(70-47-61)54-26-16-8-17-27-54)30-31-56-45-68-65(55-28-18-9-19-29-55)42-62(56)59-40-57(51-20-10-5-11-21-51)39-58(41-59)52-22-12-6-13-23-52;/h7-9,14-19,24,26,28,32-42,45-47,51-52H,5-6,10-13,20-23,30-31,43-44H2,1-4H3;/q-3;+3/i30D2,31D2
• InChIKey: IHMHIZZXDVJQOE-DYYOWTGBSA-N
• XLogP: 16.86
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1111.54
LogP ≤ 5	16.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(3,5-dicyclohexylphenyl)-2-phenylpyridine;iridium(3+)?

The IUPAC name of 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(3,5-dicyclohexylphenyl)-2-phenylpyridine;iridium(3+) (CID 171405075) is 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(3,5-dicyclohexylphenyl)-2-phenylpyridine;iridium(3+).

What is the SMILES notation for 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(3,5-dicyclohexylphenyl)-2-phenylpyridine;iridium(3+)?

The canonical SMILES for 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(3,5-dicyclohexylphenyl)-2-phenylpyridine;iridium(3+) is [2H]C([2H])(c1cc(CC(C)(C)c2ccc(-c3[c-]cccc3)nc2)cc(CC(C)(C)c2ccc(-c3[c-]cccc3)nc2)c1)C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1-c1cc(C2CCCCC2)cc(C2CCCCC2)c1.[Ir+3].

What is the InChIKey of 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(3,5-dicyclohexylphenyl)-2-phenylpyridine;iridium(3+)?

The InChIKey is IHMHIZZXDVJQOE-DYYOWTGBSA-N. The full InChI is InChI=1S/C67H68N3.Ir/c1-66(2,60-32-34-63(69-46-60)53-24-14-7-15-25-53)43-49-36-48(37-50(38-49)44-67(3,4)61-33-35-64(70-47-61)54-26-16-8-17-27-54)30-31-56-45-68-65(55-28-18-9-19-29-55)42-62(56)59-40-57(51-20-10-5-11-21-51)39-58(41-59)52-22-12-6-13-23-52;/h7-9,14-19,24,26,28,32-42,45-47,51-52H,5-6,10-13,20-23,30-31,43-44H2,1-4H3;/q-3;+3/i30D2,31D2;.

What are the key properties of 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(3,5-dicyclohexylphenyl)-2-phenylpyridine;iridium(3+)?

5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(3,5-dicyclohexylphenyl)-2-phenylpyridine;iridium(3+) has a molecular weight of 1111.54 g/mol, XLogP of 16.86, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(3,5-dicyclohexylphenyl)-2-phenylpyridine;iridium(3+) is sourced from PubChem (CID 171405075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).