5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(3-cyclohexylphenyl)-2-[4-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium(3+)

C66H68IrN3 — CID 171405223

About 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(3-cyclohexylphenyl)-2-[4-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium(3+)

5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(3-cyclohexylphenyl)-2-[4-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium(3+) (PubChem CID 171405223) has the molecular formula C66H68IrN3 and a molecular weight of 1099.53 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-cyclohexylphenyl)-2-[4-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;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-cyclohexylphenyl)-2-[4-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium(3+)
• PubChem CID: 171405223
• Molecular Formula: C66H68IrN3
• Molecular Weight: 1099.53 g/mol
• Exact Mass: 1099.53
• IUPAC Name: 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(3-cyclohexylphenyl)-2-[4-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;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-]cc(CC(C)(C)C)cc2)cc1-c1cccc(C2CCCCC2)c1.[Ir+3]
• InChI: InChI=1S/C66H68N3.Ir/c1-64(2,3)41-47-26-29-54(30-27-47)63-40-60(56-25-17-24-55(39-56)51-18-11-8-12-19-51)57(44-67-63)31-28-48-36-49(42-65(4,5)58-32-34-61(68-45-58)52-20-13-9-14-21-52)38-50(37-48)43-66(6,7)59-33-35-62(69-46-59)53-22-15-10-16-23-53;/h9-10,13-17,20,22,24-27,29,32-40,44-46,51H,8,11-12,18-19,28,31,41-43H2,1-7H3;/q-3;+3/i28D2,31D2
• InChIKey: YLDCFJLUAWNEIE-HWZJVREDSA-N
• XLogP: 16.40
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.53
LogP ≤ 5	16.40
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-cyclohexylphenyl)-2-[4-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;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-cyclohexylphenyl)-2-[4-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium(3+) (CID 171405223) is 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(3-cyclohexylphenyl)-2-[4-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;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-cyclohexylphenyl)-2-[4-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;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-cyclohexylphenyl)-2-[4-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;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-]cc(CC(C)(C)C)cc2)cc1-c1cccc(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-cyclohexylphenyl)-2-[4-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium(3+)?

The InChIKey is YLDCFJLUAWNEIE-HWZJVREDSA-N. The full InChI is InChI=1S/C66H68N3.Ir/c1-64(2,3)41-47-26-29-54(30-27-47)63-40-60(56-25-17-24-55(39-56)51-18-11-8-12-19-51)57(44-67-63)31-28-48-36-49(42-65(4,5)58-32-34-61(68-45-58)52-20-13-9-14-21-52)38-50(37-48)43-66(6,7)59-33-35-62(69-46-59)53-22-15-10-16-23-53;/h9-10,13-17,20,22,24-27,29,32-40,44-46,51H,8,11-12,18-19,28,31,41-43H2,1-7H3;/q-3;+3/i28D2,31D2;.

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-cyclohexylphenyl)-2-[4-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium(3+)?

5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(3-cyclohexylphenyl)-2-[4-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium(3+) has a molecular weight of 1099.53 g/mol, XLogP of 16.40, 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-cyclohexylphenyl)-2-[4-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium(3+) is sourced from PubChem (CID 171405223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).