(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4,5-dimethyl-2-spiro[1,3-dihydroindene-2,2'-3,7-dihydro-1H-cyclopenta[a]naphthalen-7-ide]-8'-ylpyridine;iridium

C41H48IrNO2- — CID 164727558

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4,5-dimethyl-2-spiro[1,3-dihydroindene-2,2'-3,7-dihydro-1H-cyclopenta[a]naphthalen-7-ide]-8'-ylpyridine;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4,5-dimethyl-2-spiro[1,3-dihydroindene-2,2'-3,7-dihydro-1H-cyclopenta[a]naphthalen-7-ide]-8'-ylpyridine;iridium (PubChem CID 164727558) has the molecular formula C41H48IrNO2- and a molecular weight of 779.06 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4,5-dimethyl-2-spiro[1,3-dihydroindene-2,2'-3,7-dihydro-1H-cyclopenta[a]naphthalen-7-ide]-8'-ylpyridine;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4,5-dimethyl-2-spiro[1,3-dihydroindene-2,2'-3,7-dihydro-1H-cyclopenta[a]naphthalen-7-ide]-8'-ylpyridine;iridium
• PubChem CID: 164727558
• Molecular Formula: C41H48IrNO2-
• Molecular Weight: 779.06 g/mol
• Exact Mass: 779.33
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4,5-dimethyl-2-spiro[1,3-dihydroindene-2,2'-3,7-dihydro-1H-cyclopenta[a]naphthalen-7-ide]-8'-ylpyridine;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cnc(-c2[c-]cc3ccc4c(c3c2)CC2(Cc3ccccc3C2)C4)cc1C.[Ir]
• InChI: InChI=1S/C28H24N.C13H24O2.Ir/c1-18-11-27(29-17-19(18)2)21-9-7-20-8-10-24-15-28(16-26(24)25(20)12-21)13-22-5-3-4-6-23(22)14-28;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-8,10-12,17H,13-16H2,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: INZCQUHJIAKEKG-DZTQYQPZSA-N
• XLogP: 10.07
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.06
LogP ≤ 5	10.07
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-6-hydroxynon-5-en-4-one;4,5-dimethyl-2-spiro[1,3-dihydroindene-2,2'-3,7-dihydro-1H-cyclopenta[a]naphthalen-7-ide]-8'-ylpyridine;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4,5-dimethyl-2-spiro[1,3-dihydroindene-2,2'-3,7-dihydro-1H-cyclopenta[a]naphthalen-7-ide]-8'-ylpyridine;iridium (CID 164727558) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4,5-dimethyl-2-spiro[1,3-dihydroindene-2,2'-3,7-dihydro-1H-cyclopenta[a]naphthalen-7-ide]-8'-ylpyridine;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4,5-dimethyl-2-spiro[1,3-dihydroindene-2,2'-3,7-dihydro-1H-cyclopenta[a]naphthalen-7-ide]-8'-ylpyridine;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4,5-dimethyl-2-spiro[1,3-dihydroindene-2,2'-3,7-dihydro-1H-cyclopenta[a]naphthalen-7-ide]-8'-ylpyridine;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cnc(-c2[c-]cc3ccc4c(c3c2)CC2(Cc3ccccc3C2)C4)cc1C.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4,5-dimethyl-2-spiro[1,3-dihydroindene-2,2'-3,7-dihydro-1H-cyclopenta[a]naphthalen-7-ide]-8'-ylpyridine;iridium?

The InChIKey is INZCQUHJIAKEKG-DZTQYQPZSA-N. The full InChI is InChI=1S/C28H24N.C13H24O2.Ir/c1-18-11-27(29-17-19(18)2)21-9-7-20-8-10-24-15-28(16-26(24)25(20)12-21)13-22-5-3-4-6-23(22)14-28;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-8,10-12,17H,13-16H2,1-2H3;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;4,5-dimethyl-2-spiro[1,3-dihydroindene-2,2'-3,7-dihydro-1H-cyclopenta[a]naphthalen-7-ide]-8'-ylpyridine;iridium?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4,5-dimethyl-2-spiro[1,3-dihydroindene-2,2'-3,7-dihydro-1H-cyclopenta[a]naphthalen-7-ide]-8'-ylpyridine;iridium has a molecular weight of 779.06 g/mol, XLogP of 10.07, 8 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;4,5-dimethyl-2-spiro[1,3-dihydroindene-2,2'-3,7-dihydro-1H-cyclopenta[a]naphthalen-7-ide]-8'-ylpyridine;iridium is sourced from PubChem (CID 164727558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).