4-[3-(1-deuteriocyclohexyl)phenyl]-2-[4-[2-methyl-1-[3-[1,1,2,2-tetradeuterio-2-[2-(1-deuteriocyclopentyl)-4-pyridin-2-ylbenzene-5-id-1-yl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]propan-2-yl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)

C65H64IrN3 — CID 171405245

About 4-[3-(1-deuteriocyclohexyl)phenyl]-2-[4-[2-methyl-1-[3-[1,1,2,2-tetradeuterio-2-[2-(1-deuteriocyclopentyl)-4-pyridin-2-ylbenzene-5-id-1-yl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]propan-2-yl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)

4-[3-(1-deuteriocyclohexyl)phenyl]-2-[4-[2-methyl-1-[3-[1,1,2,2-tetradeuterio-2-[2-(1-deuteriocyclopentyl)-4-pyridin-2-ylbenzene-5-id-1-yl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]propan-2-yl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+) (PubChem CID 171405245) has the molecular formula C65H64IrN3 and a molecular weight of 1092.54 g/mol. Its IUPAC name is 4-[3-(1-deuteriocyclohexyl)phenyl]-2-[4-[2-methyl-1-[3-[1,1,2,2-tetradeuterio-2-[2-(1-deuteriocyclopentyl)-4-pyridin-2-ylbenzene-5-id-1-yl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]propan-2-yl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+).

Molecular Properties

• Compound Name: 4-[3-(1-deuteriocyclohexyl)phenyl]-2-[4-[2-methyl-1-[3-[1,1,2,2-tetradeuterio-2-[2-(1-deuteriocyclopentyl)-4-pyridin-2-ylbenzene-5-id-1-yl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]propan-2-yl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)
• PubChem CID: 171405245
• Molecular Formula: C65H64IrN3
• Molecular Weight: 1092.54 g/mol
• Exact Mass: 1092.55
• IUPAC Name: 4-[3-(1-deuteriocyclohexyl)phenyl]-2-[4-[2-methyl-1-[3-[1,1,2,2-tetradeuterio-2-[2-(1-deuteriocyclopentyl)-4-pyridin-2-ylbenzene-5-id-1-yl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]propan-2-yl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)
• SMILES: [2H]C([2H])([2H])c1cnc(-c2[c-]cc(C(C)(C)Cc3cc(C([2H])([2H])C([2H])([2H])c4c[c-]c(-c5ccccn5)cc4)cc(C([2H])([2H])C([2H])([2H])c4c[c-]c(-c5ccccn5)cc4C4([2H])CCCC4)c3)cc2)cc1-c1cccc(C2([2H])CCCCC2)c1.[Ir+3]
• InChI: InChI=1S/C65H64N3.Ir/c1-46-45-68-64(43-60(46)57-19-13-18-56(41-57)51-14-5-4-6-15-51)55-32-34-59(35-33-55)65(2,3)44-50-39-48(23-22-47-24-28-54(29-25-47)62-20-9-11-36-66-62)38-49(40-50)26-27-53-30-31-58(63-21-10-12-37-67-63)42-61(53)52-16-7-8-17-52;/h9-13,18-21,24-25,28,30,32,34-43,45,51-52H,4-8,14-17,22-23,26-27,44H2,1-3H3;/q-3;+3/i1D3,22D2,23D2,26D2,27D2,51D,52D
• InChIKey: RPQGBULTHRWTNX-AGXIMXCRSA-N
• XLogP: 16.04
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1092.54
LogP ≤ 5	16.04
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 4-[3-(1-deuteriocyclohexyl)phenyl]-2-[4-[2-methyl-1-[3-[1,1,2,2-tetradeuterio-2-[2-(1-deuteriocyclopentyl)-4-pyridin-2-ylbenzene-5-id-1-yl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]propan-2-yl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)?

The IUPAC name of 4-[3-(1-deuteriocyclohexyl)phenyl]-2-[4-[2-methyl-1-[3-[1,1,2,2-tetradeuterio-2-[2-(1-deuteriocyclopentyl)-4-pyridin-2-ylbenzene-5-id-1-yl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]propan-2-yl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+) (CID 171405245) is 4-[3-(1-deuteriocyclohexyl)phenyl]-2-[4-[2-methyl-1-[3-[1,1,2,2-tetradeuterio-2-[2-(1-deuteriocyclopentyl)-4-pyridin-2-ylbenzene-5-id-1-yl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]propan-2-yl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+).

What is the SMILES notation for 4-[3-(1-deuteriocyclohexyl)phenyl]-2-[4-[2-methyl-1-[3-[1,1,2,2-tetradeuterio-2-[2-(1-deuteriocyclopentyl)-4-pyridin-2-ylbenzene-5-id-1-yl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]propan-2-yl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)?

The canonical SMILES for 4-[3-(1-deuteriocyclohexyl)phenyl]-2-[4-[2-methyl-1-[3-[1,1,2,2-tetradeuterio-2-[2-(1-deuteriocyclopentyl)-4-pyridin-2-ylbenzene-5-id-1-yl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]propan-2-yl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+) is [2H]C([2H])([2H])c1cnc(-c2[c-]cc(C(C)(C)Cc3cc(C([2H])([2H])C([2H])([2H])c4c[c-]c(-c5ccccn5)cc4)cc(C([2H])([2H])C([2H])([2H])c4c[c-]c(-c5ccccn5)cc4C4([2H])CCCC4)c3)cc2)cc1-c1cccc(C2([2H])CCCCC2)c1.[Ir+3].

What is the InChIKey of 4-[3-(1-deuteriocyclohexyl)phenyl]-2-[4-[2-methyl-1-[3-[1,1,2,2-tetradeuterio-2-[2-(1-deuteriocyclopentyl)-4-pyridin-2-ylbenzene-5-id-1-yl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]propan-2-yl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)?

The InChIKey is RPQGBULTHRWTNX-AGXIMXCRSA-N. The full InChI is InChI=1S/C65H64N3.Ir/c1-46-45-68-64(43-60(46)57-19-13-18-56(41-57)51-14-5-4-6-15-51)55-32-34-59(35-33-55)65(2,3)44-50-39-48(23-22-47-24-28-54(29-25-47)62-20-9-11-36-66-62)38-49(40-50)26-27-53-30-31-58(63-21-10-12-37-67-63)42-61(53)52-16-7-8-17-52;/h9-13,18-21,24-25,28,30,32,34-43,45,51-52H,4-8,14-17,22-23,26-27,44H2,1-3H3;/q-3;+3/i1D3,22D2,23D2,26D2,27D2,51D,52D;.

What are the key properties of 4-[3-(1-deuteriocyclohexyl)phenyl]-2-[4-[2-methyl-1-[3-[1,1,2,2-tetradeuterio-2-[2-(1-deuteriocyclopentyl)-4-pyridin-2-ylbenzene-5-id-1-yl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]propan-2-yl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)?

4-[3-(1-deuteriocyclohexyl)phenyl]-2-[4-[2-methyl-1-[3-[1,1,2,2-tetradeuterio-2-[2-(1-deuteriocyclopentyl)-4-pyridin-2-ylbenzene-5-id-1-yl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]propan-2-yl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+) has a molecular weight of 1092.54 g/mol, XLogP of 16.04, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(1-deuteriocyclohexyl)phenyl]-2-[4-[2-methyl-1-[3-[1,1,2,2-tetradeuterio-2-[2-(1-deuteriocyclopentyl)-4-pyridin-2-ylbenzene-5-id-1-yl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]propan-2-yl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+) is sourced from PubChem (CID 171405245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).