(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)pyridine;iridium

C36H38F8IrNO2- — CID 165383681

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)pyridine;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)pyridine;iridium (PubChem CID 165383681) has the molecular formula C36H38F8IrNO2- and a molecular weight of 860.91 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)pyridine;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)pyridine;iridium
• PubChem CID: 165383681
• Molecular Formula: C36H38F8IrNO2-
• Molecular Weight: 860.91 g/mol
• Exact Mass: 861.24
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)pyridine;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2cc(-c3ccc4c(c3)C(F)(F)C(F)(F)C(F)(F)C4(F)F)ccn2)cc(C)c1.[Ir]
• InChI: InChI=1S/C23H14F8N.C13H24O2.Ir/c1-12-7-13(2)9-16(8-12)19-11-15(5-6-32-19)14-3-4-17-18(10-14)21(26,27)23(30,31)22(28,29)20(17,24)25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-8,10-11H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: NHXMPRAGXXGNSE-DZTQYQPZSA-N
• XLogP: 11.17
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.91
LogP ≤ 5	11.17
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)pyridine;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)pyridine;iridium (CID 165383681) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)pyridine;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)pyridine;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)pyridine;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2cc(-c3ccc4c(c3)C(F)(F)C(F)(F)C(F)(F)C4(F)F)ccn2)cc(C)c1.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)pyridine;iridium?

The InChIKey is NHXMPRAGXXGNSE-DZTQYQPZSA-N. The full InChI is InChI=1S/C23H14F8N.C13H24O2.Ir/c1-12-7-13(2)9-16(8-12)19-11-15(5-6-32-19)14-3-4-17-18(10-14)21(26,27)23(30,31)22(28,29)20(17,24)25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-8,10-11H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)pyridine;iridium?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)pyridine;iridium has a molecular weight of 860.91 g/mol, XLogP of 11.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)pyridine;iridium is sourced from PubChem (CID 165383681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).