2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclohexyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-methylphenyl]ethyl]benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium

C50H44IrN2-2 — CID 169048602

About 2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclohexyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-methylphenyl]ethyl]benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium

2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclohexyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-methylphenyl]ethyl]benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium (PubChem CID 169048602) has the molecular formula C50H44IrN2-2 and a molecular weight of 869.16 g/mol. Its IUPAC name is 2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclohexyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-methylphenyl]ethyl]benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium.

Molecular Properties

• Compound Name: 2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclohexyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-methylphenyl]ethyl]benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium
• PubChem CID: 169048602
• Molecular Formula: C50H44IrN2-2
• Molecular Weight: 869.16 g/mol
• Exact Mass: 869.34
• IUPAC Name: 2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclohexyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-methylphenyl]ethyl]benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium
• SMILES: [2H]C([2H])([2H])c1ccnc(-c2[c-]cc(CCc3cc(C)cc(-c4ccccc4-c4c[c-]c(-c5cc(-c6ccc(C7([2H])CCCCC7)cc6)ccn5)cc4)c3)cc2)c1.[Ir]
• InChI: InChI=1S/C50H44N2.Ir/c1-35-26-28-51-49(32-35)43-16-14-37(15-17-43)12-13-38-30-36(2)31-46(33-38)48-11-7-6-10-47(48)42-22-24-44(25-23-42)50-34-45(27-29-52-50)41-20-18-40(19-21-41)39-8-4-3-5-9-39;/h6-7,10-11,14-16,18-24,26-34,39H,3-5,8-9,12-13H2,1-2H3;/q-2;/i1D3,39D
• InChIKey: IHZDGWHLIOSHOR-FOFIMTDMSA-N
• XLogP: 12.86
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.16
LogP ≤ 5	12.86
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 2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclohexyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-methylphenyl]ethyl]benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium?

The IUPAC name of 2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclohexyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-methylphenyl]ethyl]benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium (CID 169048602) is 2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclohexyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-methylphenyl]ethyl]benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium.

What is the SMILES notation for 2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclohexyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-methylphenyl]ethyl]benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium?

The canonical SMILES for 2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclohexyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-methylphenyl]ethyl]benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium is [2H]C([2H])([2H])c1ccnc(-c2[c-]cc(CCc3cc(C)cc(-c4ccccc4-c4c[c-]c(-c5cc(-c6ccc(C7([2H])CCCCC7)cc6)ccn5)cc4)c3)cc2)c1.[Ir].

What is the InChIKey of 2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclohexyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-methylphenyl]ethyl]benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium?

The InChIKey is IHZDGWHLIOSHOR-FOFIMTDMSA-N. The full InChI is InChI=1S/C50H44N2.Ir/c1-35-26-28-51-49(32-35)43-16-14-37(15-17-43)12-13-38-30-36(2)31-46(33-38)48-11-7-6-10-47(48)42-22-24-44(25-23-42)50-34-45(27-29-52-50)41-20-18-40(19-21-41)39-8-4-3-5-9-39;/h6-7,10-11,14-16,18-24,26-34,39H,3-5,8-9,12-13H2,1-2H3;/q-2;/i1D3,39D;.

What are the key properties of 2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclohexyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-methylphenyl]ethyl]benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium?

2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclohexyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-methylphenyl]ethyl]benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium has a molecular weight of 869.16 g/mol, XLogP of 12.86, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclohexyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-methylphenyl]ethyl]benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium is sourced from PubChem (CID 169048602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).