(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)isoquinoline

C34H40IrNO3- — CID 170518826

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)isoquinoline

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)isoquinoline (PubChem CID 170518826) has the molecular formula C34H40IrNO3- and a molecular weight of 702.91 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)isoquinoline.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)isoquinoline
• PubChem CID: 170518826
• Molecular Formula: C34H40IrNO3-
• Molecular Weight: 702.91 g/mol
• Exact Mass: 703.26
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)isoquinoline
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1ccc2c3c(oc2c1-c1cc2ccccc2cn1)CCCC3
• InChI: InChI=1S/C21H16NO.C13H24O2.Ir/c1-2-7-15-13-22-19(12-14(15)6-1)18-10-5-9-17-16-8-3-4-11-20(16)23-21(17)18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-2,5-7,9,12-13H,3-4,8,11H2;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: VTUHQAXLQMRWHC-DZTQYQPZSA-N
• XLogP: 9.19
• TPSA: 63.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.91
LogP ≤ 5	9.19
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;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)isoquinoline?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)isoquinoline (CID 170518826) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)isoquinoline.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)isoquinoline?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)isoquinoline is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1ccc2c3c(oc2c1-c1cc2ccccc2cn1)CCCC3.

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)isoquinoline?

The InChIKey is VTUHQAXLQMRWHC-DZTQYQPZSA-N. The full InChI is InChI=1S/C21H16NO.C13H24O2.Ir/c1-2-7-15-13-22-19(12-14(15)6-1)18-10-5-9-17-16-8-3-4-11-20(16)23-21(17)18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-2,5-7,9,12-13H,3-4,8,11H2;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;3-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)isoquinoline?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)isoquinoline has a molecular weight of 702.91 g/mol, XLogP of 9.19, 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;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)isoquinoline is sourced from PubChem (CID 170518826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).