[(2E,4E)-3-[4-(1-deuteriocyclopentyl)phenyl]-5-(3H-dibenzofuran-3-id-4-yl)hexa-2,4-dienylidene]azanide;iridium(3+);2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine

C48H41IrN2O — CID 166503372

About [(2E,4E)-3-[4-(1-deuteriocyclopentyl)phenyl]-5-(3H-dibenzofuran-3-id-4-yl)hexa-2,4-dienylidene]azanide;iridium(3+);2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine

[(2E,4E)-3-[4-(1-deuteriocyclopentyl)phenyl]-5-(3H-dibenzofuran-3-id-4-yl)hexa-2,4-dienylidene]azanide;iridium(3+);2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine (PubChem CID 166503372) has the molecular formula C48H41IrN2O and a molecular weight of 861.13 g/mol. Its IUPAC name is [(2E,4E)-3-[4-(1-deuteriocyclopentyl)phenyl]-5-(3H-dibenzofuran-3-id-4-yl)hexa-2,4-dienylidene]azanide;iridium(3+);2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: [(2E,4E)-3-[4-(1-deuteriocyclopentyl)phenyl]-5-(3H-dibenzofuran-3-id-4-yl)hexa-2,4-dienylidene]azanide;iridium(3+);2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
• PubChem CID: 166503372
• Molecular Formula: C48H41IrN2O
• Molecular Weight: 861.13 g/mol
• Exact Mass: 861.33
• IUPAC Name: [(2E,4E)-3-[4-(1-deuteriocyclopentyl)phenyl]-5-(3H-dibenzofuran-3-id-4-yl)hexa-2,4-dienylidene]azanide;iridium(3+);2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
• SMILES: [2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[2H]C1(c2ccc(C(=C/C=[N-])/C=C(\C)c3[c-]ccc4c3oc3ccccc34)cc2)CCCC1.[Ir+3]
• InChI: InChI=1S/C29H25NO.C19H16N.Ir/c1-20(25-10-6-11-27-26-9-4-5-12-28(26)31-29(25)27)19-24(17-18-30)23-15-13-22(14-16-23)21-7-2-3-8-21;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h4-6,9,11-19,21H,2-3,7-8H2,1H3;3-9,11-13H,1-2H3;/q-2;-1;+3/b20-19+,24-17+;;/i21D;1D3,2D3
• InChIKey: INGOUEJRDBLLES-RFANDSGZSA-N
• XLogP: 13.00
• TPSA: 48.33 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.13
LogP ≤ 5	13.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-deuteriocyclopentyl)phenyl]-5-(3H-dibenzofuran-3-id-4-yl)hexa-2,4-dienylidene]azanide;iridium(3+);2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine?

The IUPAC name of [(2E,4E)-3-[4-(1-deuteriocyclopentyl)phenyl]-5-(3H-dibenzofuran-3-id-4-yl)hexa-2,4-dienylidene]azanide;iridium(3+);2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine (CID 166503372) is [(2E,4E)-3-[4-(1-deuteriocyclopentyl)phenyl]-5-(3H-dibenzofuran-3-id-4-yl)hexa-2,4-dienylidene]azanide;iridium(3+);2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine.

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

The canonical SMILES for [(2E,4E)-3-[4-(1-deuteriocyclopentyl)phenyl]-5-(3H-dibenzofuran-3-id-4-yl)hexa-2,4-dienylidene]azanide;iridium(3+);2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[2H]C1(c2ccc(C(=C/C=[N-])/C=C(\C)c3[c-]ccc4c3oc3ccccc34)cc2)CCCC1.[Ir+3].

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

The InChIKey is INGOUEJRDBLLES-RFANDSGZSA-N. The full InChI is InChI=1S/C29H25NO.C19H16N.Ir/c1-20(25-10-6-11-27-26-9-4-5-12-28(26)31-29(25)27)19-24(17-18-30)23-15-13-22(14-16-23)21-7-2-3-8-21;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h4-6,9,11-19,21H,2-3,7-8H2,1H3;3-9,11-13H,1-2H3;/q-2;-1;+3/b20-19+,24-17+;;/i21D;1D3,2D3;.

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

[(2E,4E)-3-[4-(1-deuteriocyclopentyl)phenyl]-5-(3H-dibenzofuran-3-id-4-yl)hexa-2,4-dienylidene]azanide;iridium(3+);2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine has a molecular weight of 861.13 g/mol, XLogP of 13.00, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,4E)-3-[4-(1-deuteriocyclopentyl)phenyl]-5-(3H-dibenzofuran-3-id-4-yl)hexa-2,4-dienylidene]azanide;iridium(3+);2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 166503372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).