(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium

C43H48IrNO3- — CID 156677710

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium (PubChem CID 156677710) has the molecular formula C43H48IrNO3- and a molecular weight of 819.08 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium
• PubChem CID: 156677710
• Molecular Formula: C43H48IrNO3-
• Molecular Weight: 819.08 g/mol
• Exact Mass: 819.33
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.[CH2-][n+]1c(-c2[c-]c(CC(C)C)cc3c2oc2ccccc23)ccc2c3ccccc3ccc21.[Ir]
• InChI: InChI=1S/C30H24NO.C13H24O2.Ir/c1-19(2)16-20-17-25-24-10-6-7-11-29(24)32-30(25)26(18-20)28-15-13-23-22-9-5-4-8-21(22)12-14-27(23)31(28)3;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-15,17,19H,3,16H2,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: KPCXGQVVLJIQNC-DZTQYQPZSA-N
• XLogP: 11.35
• TPSA: 54.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.08
LogP ≤ 5	11.35
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium (CID 156677710) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[CH2-][n+]1c(-c2[c-]c(CC(C)C)cc3c2oc2ccccc23)ccc2c3ccccc3ccc21.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium?

The InChIKey is KPCXGQVVLJIQNC-DZTQYQPZSA-N. The full InChI is InChI=1S/C30H24NO.C13H24O2.Ir/c1-19(2)16-20-17-25-24-10-6-7-11-29(24)32-30(25)26(18-20)28-15-13-23-22-9-5-4-8-21(22)12-14-27(23)31(28)3;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-15,17,19H,3,16H2,1-2H3;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;iridium;4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium has a molecular weight of 819.08 g/mol, XLogP of 11.35, 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-6-hydroxynon-5-en-4-one;iridium;4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium is sourced from PubChem (CID 156677710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).