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

C55H54IrN2-2 — CID 169048563

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

4-[4-[1-(2,2-dimethylpropyl)cyclohexyl]phenyl]-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium (PubChem CID 169048563) has the molecular formula C55H54IrN2-2 and a molecular weight of 942.31 g/mol. Its IUPAC name is 4-[4-[1-(2,2-dimethylpropyl)cyclohexyl]phenyl]-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium.

Molecular Properties

• Compound Name: 4-[4-[1-(2,2-dimethylpropyl)cyclohexyl]phenyl]-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium
• PubChem CID: 169048563
• Molecular Formula: C55H54IrN2-2
• Molecular Weight: 942.31 g/mol
• Exact Mass: 942.44
• IUPAC Name: 4-[4-[1-(2,2-dimethylpropyl)cyclohexyl]phenyl]-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium
• SMILES: [2H]C([2H])([2H])c1cnc(-c2[c-]cc(-c3ccccc3-c3cc(C)cc(C([2H])([2H])C([2H])([2H])c4c[c-]c(-c5ccccn5)cc4)c3)cc2)cc1-c1ccc(C2(CC(C)(C)C)CCCCC2)cc1.[Ir]
• InChI: InChI=1S/C55H54N2.Ir/c1-39-33-42(17-16-41-18-20-45(21-19-41)52-15-9-12-32-56-52)35-47(34-39)50-14-8-7-13-49(50)43-22-24-46(25-23-43)53-36-51(40(2)37-57-53)44-26-28-48(29-27-44)55(38-54(3,4)5)30-10-6-11-31-55;/h7-9,12-15,18-20,22-24,26-29,32-37H,6,10-11,16-17,30-31,38H2,1-5H3;/q-2;/i2D3,16D2,17D2
• InChIKey: XLNSEYNMQZTEMA-CNBQXXSVSA-N
• XLogP: 14.45
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.31
LogP ≤ 5	14.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(2,2-dimethylpropyl)cyclohexyl]phenyl]-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium?

The IUPAC name of 4-[4-[1-(2,2-dimethylpropyl)cyclohexyl]phenyl]-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium (CID 169048563) is 4-[4-[1-(2,2-dimethylpropyl)cyclohexyl]phenyl]-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium.

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

The canonical SMILES for 4-[4-[1-(2,2-dimethylpropyl)cyclohexyl]phenyl]-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium is [2H]C([2H])([2H])c1cnc(-c2[c-]cc(-c3ccccc3-c3cc(C)cc(C([2H])([2H])C([2H])([2H])c4c[c-]c(-c5ccccn5)cc4)c3)cc2)cc1-c1ccc(C2(CC(C)(C)C)CCCCC2)cc1.[Ir].

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

The InChIKey is XLNSEYNMQZTEMA-CNBQXXSVSA-N. The full InChI is InChI=1S/C55H54N2.Ir/c1-39-33-42(17-16-41-18-20-45(21-19-41)52-15-9-12-32-56-52)35-47(34-39)50-14-8-7-13-49(50)43-22-24-46(25-23-43)53-36-51(40(2)37-57-53)44-26-28-48(29-27-44)55(38-54(3,4)5)30-10-6-11-31-55;/h7-9,12-15,18-20,22-24,26-29,32-37H,6,10-11,16-17,30-31,38H2,1-5H3;/q-2;/i2D3,16D2,17D2;.

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

4-[4-[1-(2,2-dimethylpropyl)cyclohexyl]phenyl]-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium has a molecular weight of 942.31 g/mol, XLogP of 14.45, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-(2,2-dimethylpropyl)cyclohexyl]phenyl]-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium is sourced from PubChem (CID 169048563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).