[(2E,4E)-3-[4-(1-deuteriocyclohexyl)phenyl]-5-phenylhexa-2,4-dienylidene]azanide;2-[3-[4-(1,1-dideuterioethyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)

C45H45IrN2 — CID 166503359

About [(2E,4E)-3-[4-(1-deuteriocyclohexyl)phenyl]-5-phenylhexa-2,4-dienylidene]azanide;2-[3-[4-(1,1-dideuterioethyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)

[(2E,4E)-3-[4-(1-deuteriocyclohexyl)phenyl]-5-phenylhexa-2,4-dienylidene]azanide;2-[3-[4-(1,1-dideuterioethyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+) (PubChem CID 166503359) has the molecular formula C45H45IrN2 and a molecular weight of 815.14 g/mol. Its IUPAC name is [(2E,4E)-3-[4-(1-deuteriocyclohexyl)phenyl]-5-phenylhexa-2,4-dienylidene]azanide;2-[3-[4-(1,1-dideuterioethyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+).

Molecular Properties

• Compound Name: [(2E,4E)-3-[4-(1-deuteriocyclohexyl)phenyl]-5-phenylhexa-2,4-dienylidene]azanide;2-[3-[4-(1,1-dideuterioethyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)
• PubChem CID: 166503359
• Molecular Formula: C45H45IrN2
• Molecular Weight: 815.14 g/mol
• Exact Mass: 815.38
• IUPAC Name: [(2E,4E)-3-[4-(1-deuteriocyclohexyl)phenyl]-5-phenylhexa-2,4-dienylidene]azanide;2-[3-[4-(1,1-dideuterioethyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)
• SMILES: [2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccc(C([2H])([2H])C)cc3)c2)nc1.[2H]C1(c2ccc(C(/C=C(\C)c3[c-]cccc3)=C/C=[N-])cc2)CCCCC1.[Ir+3]
• InChI: InChI=1S/C24H25N.C21H20N.Ir/c1-19(20-8-4-2-5-9-20)18-24(16-17-25)23-14-12-22(13-15-23)21-10-6-3-7-11-21;1-4-17-7-10-18(11-8-17)20-13-19(9-6-16(20)3)21-12-5-15(2)14-22-21;/h2,4-5,8,12-18,21H,3,6-7,10-11H2,1H3;5-8,10-14H,4H2,1-3H3;/q-2;-1;+3/b19-18+,24-16+;;/i21D;2D3,3D3,4D2
• InChIKey: VAEZKVDOIFDSOO-UEKOXIOKSA-N
• XLogP: 12.05
• TPSA: 35.19 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.14
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-3-[4-(1-deuteriocyclohexyl)phenyl]-5-phenylhexa-2,4-dienylidene]azanide;2-[3-[4-(1,1-dideuterioethyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)?

The IUPAC name of [(2E,4E)-3-[4-(1-deuteriocyclohexyl)phenyl]-5-phenylhexa-2,4-dienylidene]azanide;2-[3-[4-(1,1-dideuterioethyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+) (CID 166503359) is [(2E,4E)-3-[4-(1-deuteriocyclohexyl)phenyl]-5-phenylhexa-2,4-dienylidene]azanide;2-[3-[4-(1,1-dideuterioethyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+).

What is the SMILES notation for [(2E,4E)-3-[4-(1-deuteriocyclohexyl)phenyl]-5-phenylhexa-2,4-dienylidene]azanide;2-[3-[4-(1,1-dideuterioethyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)?

The canonical SMILES for [(2E,4E)-3-[4-(1-deuteriocyclohexyl)phenyl]-5-phenylhexa-2,4-dienylidene]azanide;2-[3-[4-(1,1-dideuterioethyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+) is [2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccc(C([2H])([2H])C)cc3)c2)nc1.[2H]C1(c2ccc(C(/C=C(\C)c3[c-]cccc3)=C/C=[N-])cc2)CCCCC1.[Ir+3].

What is the InChIKey of [(2E,4E)-3-[4-(1-deuteriocyclohexyl)phenyl]-5-phenylhexa-2,4-dienylidene]azanide;2-[3-[4-(1,1-dideuterioethyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)?

The InChIKey is VAEZKVDOIFDSOO-UEKOXIOKSA-N. The full InChI is InChI=1S/C24H25N.C21H20N.Ir/c1-19(20-8-4-2-5-9-20)18-24(16-17-25)23-14-12-22(13-15-23)21-10-6-3-7-11-21;1-4-17-7-10-18(11-8-17)20-13-19(9-6-16(20)3)21-12-5-15(2)14-22-21;/h2,4-5,8,12-18,21H,3,6-7,10-11H2,1H3;5-8,10-14H,4H2,1-3H3;/q-2;-1;+3/b19-18+,24-16+;;/i21D;2D3,3D3,4D2;.

What are the key properties of [(2E,4E)-3-[4-(1-deuteriocyclohexyl)phenyl]-5-phenylhexa-2,4-dienylidene]azanide;2-[3-[4-(1,1-dideuterioethyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)?

[(2E,4E)-3-[4-(1-deuteriocyclohexyl)phenyl]-5-phenylhexa-2,4-dienylidene]azanide;2-[3-[4-(1,1-dideuterioethyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+) has a molecular weight of 815.14 g/mol, XLogP of 12.05, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,4E)-3-[4-(1-deuteriocyclohexyl)phenyl]-5-phenylhexa-2,4-dienylidene]azanide;2-[3-[4-(1,1-dideuterioethyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+) is sourced from PubChem (CID 166503359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).