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

C42H39IrN2 — CID 166503234

About [(2E,4E)-3-[4-(1-deuteriocyclopentyl)phenyl]-5-phenylhexa-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-phenylhexa-2,4-dienylidene]azanide;iridium(3+);2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine (PubChem CID 166503234) has the molecular formula C42H39IrN2 and a molecular weight of 771.05 g/mol. Its IUPAC name is [(2E,4E)-3-[4-(1-deuteriocyclopentyl)phenyl]-5-phenylhexa-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-phenylhexa-2,4-dienylidene]azanide;iridium(3+);2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
• PubChem CID: 166503234
• Molecular Formula: C42H39IrN2
• Molecular Weight: 771.05 g/mol
• Exact Mass: 771.32
• IUPAC Name: [(2E,4E)-3-[4-(1-deuteriocyclopentyl)phenyl]-5-phenylhexa-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(\C)c3[c-]cccc3)=C/C=[N-])cc2)CCCC1.[Ir+3]
• InChI: InChI=1S/C23H23N.C19H16N.Ir/c1-18(19-7-3-2-4-8-19)17-23(15-16-24)22-13-11-21(12-14-22)20-9-5-6-10-20;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h2-4,7,11-17,20H,5-6,9-10H2,1H3;3-9,11-13H,1-2H3;/q-2;-1;+3/b18-17+,23-15+;;/i20D;1D3,2D3
• InChIKey: HQHCQFZSMAZUOE-GMSNHONPSA-N
• XLogP: 11.10
• TPSA: 35.19 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.05
LogP ≤ 5	11.10
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-deuteriocyclopentyl)phenyl]-5-phenylhexa-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-phenylhexa-2,4-dienylidene]azanide;iridium(3+);2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine (CID 166503234) is [(2E,4E)-3-[4-(1-deuteriocyclopentyl)phenyl]-5-phenylhexa-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-phenylhexa-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-phenylhexa-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(\C)c3[c-]cccc3)=C/C=[N-])cc2)CCCC1.[Ir+3].

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

The InChIKey is HQHCQFZSMAZUOE-GMSNHONPSA-N. The full InChI is InChI=1S/C23H23N.C19H16N.Ir/c1-18(19-7-3-2-4-8-19)17-23(15-16-24)22-13-11-21(12-14-22)20-9-5-6-10-20;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h2-4,7,11-17,20H,5-6,9-10H2,1H3;3-9,11-13H,1-2H3;/q-2;-1;+3/b18-17+,23-15+;;/i20D;1D3,2D3;.

What are the key properties of [(2E,4E)-3-[4-(1-deuteriocyclopentyl)phenyl]-5-phenylhexa-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-phenylhexa-2,4-dienylidene]azanide;iridium(3+);2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine has a molecular weight of 771.05 g/mol, XLogP of 11.10, 9 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-deuteriocyclopentyl)phenyl]-5-phenylhexa-2,4-dienylidene]azanide;iridium(3+);2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 166503234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).