iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2,3,5-trideuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-[2,3,5,6-tetradeuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]pyridine

C54H46IrN2O-2 — CID 166503161

About iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2,3,5-trideuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-[2,3,5,6-tetradeuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]pyridine

iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2,3,5-trideuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-[2,3,5,6-tetradeuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]pyridine (PubChem CID 166503161) has the molecular formula C54H46IrN2O-2 and a molecular weight of 953.33 g/mol. Its IUPAC name is iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2,3,5-trideuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-[2,3,5,6-tetradeuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]pyridine.

Molecular Properties

• Compound Name: iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2,3,5-trideuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-[2,3,5,6-tetradeuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]pyridine
• PubChem CID: 166503161
• Molecular Formula: C54H46IrN2O-2
• Molecular Weight: 953.33 g/mol
• Exact Mass: 953.46
• IUPAC Name: iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2,3,5-trideuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-[2,3,5,6-tetradeuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]pyridine
• SMILES: [2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[2H]c1[c-]c(-c2nc([2H])c([2H])c(-c3c([2H])c([2H])c(C4([2H])CCC(C)(C)CC4)c([2H])c3[2H])c2[2H])c2oc3c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c([2H])c3c2c1[2H].[Ir]
• InChI: InChI=1S/C35H30NO.C19H16N.Ir/c1-35(2)19-16-25(17-20-35)23-10-12-24(13-11-23)27-18-21-36-32(22-27)31-9-5-8-29-30-15-14-26-6-3-4-7-28(26)33(30)37-34(29)31;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h3-8,10-15,18,21-22,25H,16-17,19-20H2,1-2H3;3-9,11-13H,1-2H3;/q2*-1;/i3D,4D,5D,6D,7D,8D,10D,11D,12D,13D,14D,15D,18D,21D,22D,25D;1D3,2D3
• InChIKey: HOISHVMLDBJARH-NIOVTYFJSA-N
• XLogP: 14.78
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.33
LogP ≤ 5	14.78
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 iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2,3,5-trideuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-[2,3,5,6-tetradeuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]pyridine?

The IUPAC name of iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2,3,5-trideuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-[2,3,5,6-tetradeuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]pyridine (CID 166503161) is iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2,3,5-trideuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-[2,3,5,6-tetradeuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]pyridine.

What is the SMILES notation for iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2,3,5-trideuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-[2,3,5,6-tetradeuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]pyridine?

The canonical SMILES for iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2,3,5-trideuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-[2,3,5,6-tetradeuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]pyridine is [2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[2H]c1[c-]c(-c2nc([2H])c([2H])c(-c3c([2H])c([2H])c(C4([2H])CCC(C)(C)CC4)c([2H])c3[2H])c2[2H])c2oc3c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c([2H])c3c2c1[2H].[Ir].

What is the InChIKey of iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2,3,5-trideuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-[2,3,5,6-tetradeuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]pyridine?

The InChIKey is HOISHVMLDBJARH-NIOVTYFJSA-N. The full InChI is InChI=1S/C35H30NO.C19H16N.Ir/c1-35(2)19-16-25(17-20-35)23-10-12-24(13-11-23)27-18-21-36-32(22-27)31-9-5-8-29-30-15-14-26-6-3-4-7-28(26)33(30)37-34(29)31;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h3-8,10-15,18,21-22,25H,16-17,19-20H2,1-2H3;3-9,11-13H,1-2H3;/q2*-1;/i3D,4D,5D,6D,7D,8D,10D,11D,12D,13D,14D,15D,18D,21D,22D,25D;1D3,2D3;.

What are the key properties of iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2,3,5-trideuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-[2,3,5,6-tetradeuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]pyridine?

iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2,3,5-trideuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-[2,3,5,6-tetradeuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]pyridine has a molecular weight of 953.33 g/mol, XLogP of 14.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2,3,5-trideuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-[2,3,5,6-tetradeuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]pyridine is sourced from PubChem (CID 166503161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).