(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6-trimethylgermylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile

C36H43GeIrN2O2- — CID 176878589

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6-trimethylgermylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6-trimethylgermylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile (PubChem CID 176878589) has the molecular formula C36H43GeIrN2O2- and a molecular weight of 800.58 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6-trimethylgermylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6-trimethylgermylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile
• PubChem CID: 176878589
• Molecular Formula: C36H43GeIrN2O2-
• Molecular Weight: 800.58 g/mol
• Exact Mass: 802.22
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6-trimethylgermylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.C[Ge](C)(C)c1ccc2c(-c3[c-]c4ccccc4c(C#N)c3)nccc2c1.[Ir]
• InChI: InChI=1S/C23H19GeN2.C13H24O2.Ir/c1-24(2,3)20-8-9-22-17(14-20)10-11-26-23(22)18-12-16-6-4-5-7-21(16)19(13-18)15-25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-11,13-14H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: VHAXKCHUMMXRNU-DZTQYQPZSA-N
• XLogP: 9.14
• TPSA: 73.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.58
LogP ≤ 5	9.14
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-trimethylgermylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6-trimethylgermylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile (CID 176878589) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6-trimethylgermylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6-trimethylgermylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6-trimethylgermylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile is CCC(CC)C(=O)/C=C(\O)C(CC)CC.C[Ge](C)(C)c1ccc2c(-c3[c-]c4ccccc4c(C#N)c3)nccc2c1.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6-trimethylgermylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile?

The InChIKey is VHAXKCHUMMXRNU-DZTQYQPZSA-N. The full InChI is InChI=1S/C23H19GeN2.C13H24O2.Ir/c1-24(2,3)20-8-9-22-17(14-20)10-11-26-23(22)18-12-16-6-4-5-7-21(16)19(13-18)15-25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-11,13-14H,1-3H3;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-trimethylgermylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6-trimethylgermylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile has a molecular weight of 800.58 g/mol, XLogP of 9.14, 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-hydroxynon-5-en-4-one;iridium;3-(6-trimethylgermylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile is sourced from PubChem (CID 176878589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).