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

C75H70IrN3 — CID 171405088

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

5-[2-[3,5-bis[2-methyl-2-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[4-(4,4-dimethylcyclohexyl)phenyl]-2-phenylpyridine;iridium(3+) (PubChem CID 171405088) has the molecular formula C75H70IrN3 and a molecular weight of 1209.65 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-methyl-2-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[4-(4,4-dimethylcyclohexyl)phenyl]-2-phenylpyridine;iridium(3+).

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[2-methyl-2-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[4-(4,4-dimethylcyclohexyl)phenyl]-2-phenylpyridine;iridium(3+)
• PubChem CID: 171405088
• Molecular Formula: C75H70IrN3
• Molecular Weight: 1209.65 g/mol
• Exact Mass: 1209.55
• IUPAC Name: 5-[2-[3,5-bis[2-methyl-2-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[4-(4,4-dimethylcyclohexyl)phenyl]-2-phenylpyridine;iridium(3+)
• SMILES: [2H]C([2H])(c1cc(CC(C)(C)c2ccc(-c3[c-]ccc(-c4ccccc4)c3)nc2)cc(CC(C)(C)c2ccc(-c3[c-]ccc(-c4ccccc4)c3)nc2)c1)C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1-c1ccc(C2CCC(C)(C)CC2)cc1.[Ir+3]
• InChI: InChI=1S/C75H70N3.Ir/c1-73(2)40-38-59(39-41-73)58-30-32-60(33-31-58)69-47-72(61-22-14-9-15-23-61)76-50-66(69)29-28-53-42-54(48-74(3,4)67-34-36-70(77-51-67)64-26-16-24-62(45-64)56-18-10-7-11-19-56)44-55(43-53)49-75(5,6)68-35-37-71(78-52-68)65-27-17-25-63(46-65)57-20-12-8-13-21-57;/h7-22,24-25,30-37,42-47,50-52,59H,28-29,38-41,48-49H2,1-6H3;/q-3;+3/i28D2,29D2
• InChIKey: KUNLBDKQYIDISE-JLJMCWIHSA-N
• XLogP: 18.78
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1209.65
LogP ≤ 5	18.78
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-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[4-(4,4-dimethylcyclohexyl)phenyl]-2-phenylpyridine;iridium(3+)?

The IUPAC name of 5-[2-[3,5-bis[2-methyl-2-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[4-(4,4-dimethylcyclohexyl)phenyl]-2-phenylpyridine;iridium(3+) (CID 171405088) is 5-[2-[3,5-bis[2-methyl-2-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[4-(4,4-dimethylcyclohexyl)phenyl]-2-phenylpyridine;iridium(3+).

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

The canonical SMILES for 5-[2-[3,5-bis[2-methyl-2-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[4-(4,4-dimethylcyclohexyl)phenyl]-2-phenylpyridine;iridium(3+) is [2H]C([2H])(c1cc(CC(C)(C)c2ccc(-c3[c-]ccc(-c4ccccc4)c3)nc2)cc(CC(C)(C)c2ccc(-c3[c-]ccc(-c4ccccc4)c3)nc2)c1)C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1-c1ccc(C2CCC(C)(C)CC2)cc1.[Ir+3].

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

The InChIKey is KUNLBDKQYIDISE-JLJMCWIHSA-N. The full InChI is InChI=1S/C75H70N3.Ir/c1-73(2)40-38-59(39-41-73)58-30-32-60(33-31-58)69-47-72(61-22-14-9-15-23-61)76-50-66(69)29-28-53-42-54(48-74(3,4)67-34-36-70(77-51-67)64-26-16-24-62(45-64)56-18-10-7-11-19-56)44-55(43-53)49-75(5,6)68-35-37-71(78-52-68)65-27-17-25-63(46-65)57-20-12-8-13-21-57;/h7-22,24-25,30-37,42-47,50-52,59H,28-29,38-41,48-49H2,1-6H3;/q-3;+3/i28D2,29D2;.

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

5-[2-[3,5-bis[2-methyl-2-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[4-(4,4-dimethylcyclohexyl)phenyl]-2-phenylpyridine;iridium(3+) has a molecular weight of 1209.65 g/mol, XLogP of 18.78, 16 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-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[4-(4,4-dimethylcyclohexyl)phenyl]-2-phenylpyridine;iridium(3+) is sourced from PubChem (CID 171405088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).