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

C46H49IrN2 — CID 166503129

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

5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;[(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-phenylhexa-2,4-dienylidene]azanide;iridium(3+) (PubChem CID 166503129) has the molecular formula C46H49IrN2 and a molecular weight of 834.20 g/mol. Its IUPAC name is 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;[(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-phenylhexa-2,4-dienylidene]azanide;iridium(3+).

Molecular Properties

• Compound Name: 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;[(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-phenylhexa-2,4-dienylidene]azanide;iridium(3+)
• PubChem CID: 166503129
• Molecular Formula: C46H49IrN2
• Molecular Weight: 834.20 g/mol
• Exact Mass: 834.43
• IUPAC Name: 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;[(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-phenylhexa-2,4-dienylidene]azanide;iridium(3+)
• SMILES: [2H]C([2H])(c1ccc(C(/C=C(\C)c2[c-]cccc2)=C/C=[N-])cc1)C(C)(C)C.[2H]c1c([2H])c([2H])c(-c2cc(-c3ccc(C([2H])([2H])C(C)(C)C)cn3)[c-]cc2C([2H])([2H])[2H])c([2H])c1[2H].[Ir+3]
• InChI: InChI=1S/C23H24N.C23H25N.Ir/c1-17-10-12-20(14-21(17)19-8-6-5-7-9-19)22-13-11-18(16-24-22)15-23(2,3)4;1-18(20-8-6-5-7-9-20)16-22(14-15-24)21-12-10-19(11-13-21)17-23(2,3)4;/h5-11,13-14,16H,15H2,1-4H3;5-8,10-16H,17H2,1-4H3;/q-1;-2;+3/b;18-16+,22-14+;/i1D3,5D,6D,7D,8D,9D,15D2;17D2
• InChIKey: QCCGSUAWESOQFK-JFPPDVKXSA-N
• XLogP: 12.31
• TPSA: 35.19 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.20
LogP ≤ 5	12.31
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 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;[(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-phenylhexa-2,4-dienylidene]azanide;iridium(3+)?

The IUPAC name of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;[(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-phenylhexa-2,4-dienylidene]azanide;iridium(3+) (CID 166503129) is 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;[(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-phenylhexa-2,4-dienylidene]azanide;iridium(3+).

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

The canonical SMILES for 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;[(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-phenylhexa-2,4-dienylidene]azanide;iridium(3+) is [2H]C([2H])(c1ccc(C(/C=C(\C)c2[c-]cccc2)=C/C=[N-])cc1)C(C)(C)C.[2H]c1c([2H])c([2H])c(-c2cc(-c3ccc(C([2H])([2H])C(C)(C)C)cn3)[c-]cc2C([2H])([2H])[2H])c([2H])c1[2H].[Ir+3].

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

The InChIKey is QCCGSUAWESOQFK-JFPPDVKXSA-N. The full InChI is InChI=1S/C23H24N.C23H25N.Ir/c1-17-10-12-20(14-21(17)19-8-6-5-7-9-19)22-13-11-18(16-24-22)15-23(2,3)4;1-18(20-8-6-5-7-9-20)16-22(14-15-24)21-12-10-19(11-13-21)17-23(2,3)4;/h5-11,13-14,16H,15H2,1-4H3;5-8,10-16H,17H2,1-4H3;/q-1;-2;+3/b;18-16+,22-14+;/i1D3,5D,6D,7D,8D,9D,15D2;17D2;.

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

5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;[(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-phenylhexa-2,4-dienylidene]azanide;iridium(3+) has a molecular weight of 834.20 g/mol, XLogP of 12.31, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;[(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-phenylhexa-2,4-dienylidene]azanide;iridium(3+) is sourced from PubChem (CID 166503129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).