3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;iridium

C35H45F3IrNO2- — CID 159285910

About 3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;iridium

3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;iridium (PubChem CID 159285910) has the molecular formula C35H45F3IrNO2- and a molecular weight of 760.96 g/mol. Its IUPAC name is 3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;iridium.

Molecular Properties

• Compound Name: 3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;iridium
• PubChem CID: 159285910
• Molecular Formula: C35H45F3IrNO2-
• Molecular Weight: 760.96 g/mol
• Exact Mass: 761.30
• IUPAC Name: 3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;iridium
• SMILES: CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2ccc3c(CCC(C)C(F)(F)F)cccc3n2)cc(C)c1.[Ir]
• InChI: InChI=1S/C22H21F3N.C13H24O2.Ir/c1-14-11-15(2)13-18(12-14)20-10-9-19-17(5-4-6-21(19)26-20)8-7-16(3)22(23,24)25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-6,9-12,16H,7-8H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1
• InChIKey: LSKGHVPAABLNKY-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.96
LogP ≤ 5	10.32
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 3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;iridium?

The IUPAC name of 3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;iridium (CID 159285910) is 3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;iridium.

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

The canonical SMILES for 3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;iridium is CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2ccc3c(CCC(C)C(F)(F)F)cccc3n2)cc(C)c1.[Ir].

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

The InChIKey is LSKGHVPAABLNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N.C13H24O2.Ir/c1-14-11-15(2)13-18(12-14)20-10-9-19-17(5-4-6-21(19)26-20)8-7-16(3)22(23,24)25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-6,9-12,16H,7-8H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;.

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

3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;iridium has a molecular weight of 760.96 g/mol, XLogP of 10.32, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;iridium is sourced from PubChem (CID 159285910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).