(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-5,7-dimethylquinoline;iridium

C41H46IrNO3- — CID 168815668

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-5,7-dimethylquinoline;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-5,7-dimethylquinoline;iridium (PubChem CID 168815668) has the molecular formula C41H46IrNO3- and a molecular weight of 793.04 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-5,7-dimethylquinoline;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-5,7-dimethylquinoline;iridium
• PubChem CID: 168815668
• Molecular Formula: C41H46IrNO3-
• Molecular Weight: 793.04 g/mol
• Exact Mass: 793.31
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-5,7-dimethylquinoline;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c2ccc(-c3[c-]ccc4c3C(C)(C)c3c-4oc4ccccc34)nc2c1.[Ir]
• InChI: InChI=1S/C28H22NO.C13H24O2.Ir/c1-16-14-17(2)18-12-13-22(29-23(18)15-16)19-9-7-10-21-25(19)28(3,4)26-20-8-5-6-11-24(20)30-27(21)26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-8,10-15H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: GJGWPENRKMKPSF-DZTQYQPZSA-N
• XLogP: 11.24
• TPSA: 63.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.04
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-5,7-dimethylquinoline;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-5,7-dimethylquinoline;iridium (CID 168815668) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-5,7-dimethylquinoline;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-5,7-dimethylquinoline;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-5,7-dimethylquinoline;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c2ccc(-c3[c-]ccc4c3C(C)(C)c3c-4oc4ccccc34)nc2c1.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-5,7-dimethylquinoline;iridium?

The InChIKey is GJGWPENRKMKPSF-DZTQYQPZSA-N. The full InChI is InChI=1S/C28H22NO.C13H24O2.Ir/c1-16-14-17(2)18-12-13-22(29-23(18)15-16)19-9-7-10-21-25(19)28(3,4)26-20-8-5-6-11-24(20)30-27(21)26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-8,10-15H,1-4H3;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-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-5,7-dimethylquinoline;iridium?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-5,7-dimethylquinoline;iridium has a molecular weight of 793.04 g/mol, XLogP of 11.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-5,7-dimethylquinoline;iridium is sourced from PubChem (CID 168815668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).