5-(1,1-dideuterio-2,2-dimethylpropyl)-4-[4-(1-methylcyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium

C56H56IrN2-2 — CID 169048649

About 5-(1,1-dideuterio-2,2-dimethylpropyl)-4-[4-(1-methylcyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium

5-(1,1-dideuterio-2,2-dimethylpropyl)-4-[4-(1-methylcyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium (PubChem CID 169048649) has the molecular formula C56H56IrN2-2 and a molecular weight of 954.33 g/mol. Its IUPAC name is 5-(1,1-dideuterio-2,2-dimethylpropyl)-4-[4-(1-methylcyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium.

Molecular Properties

• Compound Name: 5-(1,1-dideuterio-2,2-dimethylpropyl)-4-[4-(1-methylcyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
• PubChem CID: 169048649
• Molecular Formula: C56H56IrN2-2
• Molecular Weight: 954.33 g/mol
• Exact Mass: 954.44
• IUPAC Name: 5-(1,1-dideuterio-2,2-dimethylpropyl)-4-[4-(1-methylcyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
• SMILES: [2H]C([2H])([2H])c1ccc(-c2[c-]cc(CCc3cc(C)cc(-c4ccccc4-c4c[c-]c(-c5cc(-c6ccc(C7(C)CCCCC7)cc6)c(C([2H])([2H])C(C)(C)C)cn5)cc4)c3)cc2)nc1.[Ir]
• InChI: InChI=1S/C56H56N2.Ir/c1-39-14-29-53(57-37-39)45-19-17-41(18-20-45)15-16-42-32-40(2)33-47(34-42)51-13-9-8-12-50(51)43-21-23-46(24-22-43)54-35-52(48(38-58-54)36-55(3,4)5)44-25-27-49(28-26-44)56(6)30-10-7-11-31-56;/h8-9,12-14,17-19,21-23,25-29,32-35,37-38H,7,10-11,15-16,30-31,36H2,1-6H3;/q-2;/i1D3,36D2
• InChIKey: FDXAFBLGWIBPIN-JRPPBCMESA-N
• XLogP: 14.62
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.33
LogP ≤ 5	14.62
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 5-(1,1-dideuterio-2,2-dimethylpropyl)-4-[4-(1-methylcyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium?

The IUPAC name of 5-(1,1-dideuterio-2,2-dimethylpropyl)-4-[4-(1-methylcyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium (CID 169048649) is 5-(1,1-dideuterio-2,2-dimethylpropyl)-4-[4-(1-methylcyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium.

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

The canonical SMILES for 5-(1,1-dideuterio-2,2-dimethylpropyl)-4-[4-(1-methylcyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium is [2H]C([2H])([2H])c1ccc(-c2[c-]cc(CCc3cc(C)cc(-c4ccccc4-c4c[c-]c(-c5cc(-c6ccc(C7(C)CCCCC7)cc6)c(C([2H])([2H])C(C)(C)C)cn5)cc4)c3)cc2)nc1.[Ir].

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

The InChIKey is FDXAFBLGWIBPIN-JRPPBCMESA-N. The full InChI is InChI=1S/C56H56N2.Ir/c1-39-14-29-53(57-37-39)45-19-17-41(18-20-45)15-16-42-32-40(2)33-47(34-42)51-13-9-8-12-50(51)43-21-23-46(24-22-43)54-35-52(48(38-58-54)36-55(3,4)5)44-25-27-49(28-26-44)56(6)30-10-7-11-31-56;/h8-9,12-14,17-19,21-23,25-29,32-35,37-38H,7,10-11,15-16,30-31,36H2,1-6H3;/q-2;/i1D3,36D2;.

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

5-(1,1-dideuterio-2,2-dimethylpropyl)-4-[4-(1-methylcyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium has a molecular weight of 954.33 g/mol, XLogP of 14.62, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,1-dideuterio-2,2-dimethylpropyl)-4-[4-(1-methylcyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium is sourced from PubChem (CID 169048649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).