(Z)-3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-fluoro-2-methylpropyl)isoquinoline;iridium

C34H42F4IrNO2- — CID 164787297

About (Z)-3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-fluoro-2-methylpropyl)isoquinoline;iridium

(Z)-3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-fluoro-2-methylpropyl)isoquinoline;iridium (PubChem CID 164787297) has the molecular formula C34H42F4IrNO2- and a molecular weight of 764.92 g/mol. Its IUPAC name is (Z)-3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-fluoro-2-methylpropyl)isoquinoline;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-fluoro-2-methylpropyl)isoquinoline;iridium
• PubChem CID: 164787297
• Molecular Formula: C34H42F4IrNO2-
• Molecular Weight: 764.92 g/mol
• Exact Mass: 765.28
• IUPAC Name: (Z)-3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-fluoro-2-methylpropyl)isoquinoline;iridium
• SMILES: CCC(CC(F)(F)F)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(CC(C)(C)F)ccc23)cc(C)c1.[Ir]
• InChI: InChI=1S/C21H21FN.C13H21F3O2.Ir/c1-14-9-15(2)11-18(10-14)20-19-6-5-16(13-21(3,4)22)12-17(19)7-8-23-20;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h5-10,12H,13H2,1-4H3;7,9-10,17H,4-6,8H2,1-3H3;/q-1;;/b;11-7-
• InChIKey: AOVGSWRPBOQDHA-HUZFCYHXSA-N
• XLogP: 10.02
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.92
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (Z)-3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-fluoro-2-methylpropyl)isoquinoline;iridium?

The IUPAC name of (Z)-3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-fluoro-2-methylpropyl)isoquinoline;iridium (CID 164787297) is (Z)-3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-fluoro-2-methylpropyl)isoquinoline;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-fluoro-2-methylpropyl)isoquinoline;iridium?

The canonical SMILES for (Z)-3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-fluoro-2-methylpropyl)isoquinoline;iridium is CCC(CC(F)(F)F)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(CC(C)(C)F)ccc23)cc(C)c1.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-fluoro-2-methylpropyl)isoquinoline;iridium?

The InChIKey is AOVGSWRPBOQDHA-HUZFCYHXSA-N. The full InChI is InChI=1S/C21H21FN.C13H21F3O2.Ir/c1-14-9-15(2)11-18(10-14)20-19-6-5-16(13-21(3,4)22)12-17(19)7-8-23-20;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h5-10,12H,13H2,1-4H3;7,9-10,17H,4-6,8H2,1-3H3;/q-1;;/b;11-7-;.

What are the key properties of (Z)-3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-fluoro-2-methylpropyl)isoquinoline;iridium?

(Z)-3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-fluoro-2-methylpropyl)isoquinoline;iridium has a molecular weight of 764.92 g/mol, XLogP of 10.02, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-fluoro-2-methylpropyl)isoquinoline;iridium is sourced from PubChem (CID 164787297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).