6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)pyridazine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium

C48H64F3IrN2O2- — CID 164729307

About 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)pyridazine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium

6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)pyridazine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium (PubChem CID 164729307) has the molecular formula C48H64F3IrN2O2- and a molecular weight of 958.31 g/mol. Its IUPAC name is 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)pyridazine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)pyridazine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
• PubChem CID: 164729307
• Molecular Formula: C48H64F3IrN2O2-
• Molecular Weight: 958.31 g/mol
• Exact Mass: 958.51
• IUPAC Name: 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)pyridazine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
• SMILES: CC(C)C(C(=O)/C=C(\O)C(C(C)C)C(C)C)C(C)C.[2H]C([2H])([2H])c1cc(C([2H])([2H])C(C)(C)C(F)(F)F)ccc1-c1cc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)nnc1C([2H])([2H])[2H].[Ir]
• InChI: InChI=1S/C31H32F3N2.C17H32O2.Ir/c1-19-14-21(18-30(6,7)31(32,33)34)12-13-24(19)26-17-28(36-35-20(26)2)23-15-22-10-8-9-11-25(22)27(16-23)29(3,4)5;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;/h8-14,16-17H,18H2,1-7H3;9-13,16-18H,1-8H3;/q-1;;/b;14-9-;/i1D3,2D3,18D2
• InChIKey: GJLKNGSNRGBEHV-OTAVWRKASA-N
• XLogP: 13.66
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.31
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)pyridazine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?

The IUPAC name of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)pyridazine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium (CID 164729307) is 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)pyridazine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium.

What is the SMILES notation for 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)pyridazine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?

The canonical SMILES for 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)pyridazine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium is CC(C)C(C(=O)/C=C(\O)C(C(C)C)C(C)C)C(C)C.[2H]C([2H])([2H])c1cc(C([2H])([2H])C(C)(C)C(F)(F)F)ccc1-c1cc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)nnc1C([2H])([2H])[2H].[Ir].

What is the InChIKey of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)pyridazine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?

The InChIKey is GJLKNGSNRGBEHV-OTAVWRKASA-N. The full InChI is InChI=1S/C31H32F3N2.C17H32O2.Ir/c1-19-14-21(18-30(6,7)31(32,33)34)12-13-24(19)26-17-28(36-35-20(26)2)23-15-22-10-8-9-11-25(22)27(16-23)29(3,4)5;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;/h8-14,16-17H,18H2,1-7H3;9-13,16-18H,1-8H3;/q-1;;/b;14-9-;/i1D3,2D3,18D2;;.

What are the key properties of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)pyridazine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?

6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)pyridazine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium has a molecular weight of 958.31 g/mol, XLogP of 13.66, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)pyridazine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium is sourced from PubChem (CID 164729307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).