(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-6-propan-2-ylisoquinoline

C40H48IrNO3- — CID 166026610

About (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-6-propan-2-ylisoquinoline

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-6-propan-2-ylisoquinoline (PubChem CID 166026610) has the molecular formula C40H48IrNO3- and a molecular weight of 783.05 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-6-propan-2-ylisoquinoline.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-6-propan-2-ylisoquinoline
• PubChem CID: 166026610
• Molecular Formula: C40H48IrNO3-
• Molecular Weight: 783.05 g/mol
• Exact Mass: 783.33
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-6-propan-2-ylisoquinoline
• SMILES: CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1ccc2c(c1)oc1c(-c3nccc4cc(C(C)C)ccc34)[c-]ccc12.[Ir]
• InChI: InChI=1S/C25H20NO.C15H28O2.Ir/c1-15(2)17-8-10-19-18(14-17)11-12-26-24(19)22-6-4-5-21-20-9-7-16(3)13-23(20)27-25(21)22;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h4-5,7-15H,1-3H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-
• InChIKey: CHRBWBRPTRDBDG-SWPBDETKSA-N
• XLogP: 11.68
• TPSA: 63.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.05
LogP ≤ 5	11.68
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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-6-propan-2-ylisoquinoline?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-6-propan-2-ylisoquinoline (CID 166026610) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-6-propan-2-ylisoquinoline.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-6-propan-2-ylisoquinoline?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-6-propan-2-ylisoquinoline is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1ccc2c(c1)oc1c(-c3nccc4cc(C(C)C)ccc34)[c-]ccc12.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-6-propan-2-ylisoquinoline?

The InChIKey is CHRBWBRPTRDBDG-SWPBDETKSA-N. The full InChI is InChI=1S/C25H20NO.C15H28O2.Ir/c1-15(2)17-8-10-19-18(14-17)11-12-26-24(19)22-6-4-5-21-20-9-7-16(3)13-23(20)27-25(21)22;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h4-5,7-15H,1-3H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.

What are the key properties of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-6-propan-2-ylisoquinoline?

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-6-propan-2-ylisoquinoline has a molecular weight of 783.05 g/mol, XLogP of 11.68, 9 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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-6-propan-2-ylisoquinoline is sourced from PubChem (CID 166026610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).