(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;trimethyl-[3-(9-methyl-8-propan-2-ylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-id-1-yl]silane

C45H58IrNO2Si- — CID 162482625

About (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;trimethyl-[3-(9-methyl-8-propan-2-ylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-id-1-yl]silane

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;trimethyl-[3-(9-methyl-8-propan-2-ylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-id-1-yl]silane (PubChem CID 162482625) has the molecular formula C45H58IrNO2Si- and a molecular weight of 865.27 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;trimethyl-[3-(9-methyl-8-propan-2-ylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-id-1-yl]silane.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;trimethyl-[3-(9-methyl-8-propan-2-ylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-id-1-yl]silane
• PubChem CID: 162482625
• Molecular Formula: C45H58IrNO2Si-
• Molecular Weight: 865.27 g/mol
• Exact Mass: 865.39
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;trimethyl-[3-(9-methyl-8-propan-2-ylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-id-1-yl]silane
• SMILES: CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1cc2c(ccc3c(-c4[c-]c5ccccc5c([Si](C)(C)C)c4)nccc32)cc1C(C)C.[Ir]
• InChI: InChI=1S/C30H30NSi.C15H28O2.Ir/c1-19(2)27-17-22-11-12-26-25(28(22)15-20(27)3)13-14-31-30(26)23-16-21-9-7-8-10-24(21)29(18-23)32(4,5)6;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h7-15,17-19H,1-6H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-
• InChIKey: LAZUCTJDJRESDR-SWPBDETKSA-N
• XLogP: 12.63
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.27
LogP ≤ 5	12.63
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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;trimethyl-[3-(9-methyl-8-propan-2-ylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-id-1-yl]silane?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;trimethyl-[3-(9-methyl-8-propan-2-ylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-id-1-yl]silane (CID 162482625) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;trimethyl-[3-(9-methyl-8-propan-2-ylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-id-1-yl]silane.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;trimethyl-[3-(9-methyl-8-propan-2-ylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-id-1-yl]silane?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;trimethyl-[3-(9-methyl-8-propan-2-ylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-id-1-yl]silane is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1cc2c(ccc3c(-c4[c-]c5ccccc5c([Si](C)(C)C)c4)nccc32)cc1C(C)C.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;trimethyl-[3-(9-methyl-8-propan-2-ylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-id-1-yl]silane?

The InChIKey is LAZUCTJDJRESDR-SWPBDETKSA-N. The full InChI is InChI=1S/C30H30NSi.C15H28O2.Ir/c1-19(2)27-17-22-11-12-26-25(28(22)15-20(27)3)13-14-31-30(26)23-16-21-9-7-8-10-24(21)29(18-23)32(4,5)6;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h7-15,17-19H,1-6H3;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;trimethyl-[3-(9-methyl-8-propan-2-ylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-id-1-yl]silane?

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;trimethyl-[3-(9-methyl-8-propan-2-ylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-id-1-yl]silane has a molecular weight of 865.27 g/mol, XLogP of 12.63, 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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;trimethyl-[3-(9-methyl-8-propan-2-ylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-id-1-yl]silane is sourced from PubChem (CID 162482625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).