(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[2-(3,5-dimethylbenzene-6-id-1-yl)-7-phenylquinolin-6-yl]-trimethylsilane;iridium

C41H54IrNO2Si- — CID 156675960

About (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[2-(3,5-dimethylbenzene-6-id-1-yl)-7-phenylquinolin-6-yl]-trimethylsilane;iridium

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[2-(3,5-dimethylbenzene-6-id-1-yl)-7-phenylquinolin-6-yl]-trimethylsilane;iridium (PubChem CID 156675960) has the molecular formula C41H54IrNO2Si- and a molecular weight of 813.19 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[2-(3,5-dimethylbenzene-6-id-1-yl)-7-phenylquinolin-6-yl]-trimethylsilane;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[2-(3,5-dimethylbenzene-6-id-1-yl)-7-phenylquinolin-6-yl]-trimethylsilane;iridium
• PubChem CID: 156675960
• Molecular Formula: C41H54IrNO2Si-
• Molecular Weight: 813.19 g/mol
• Exact Mass: 813.36
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[2-(3,5-dimethylbenzene-6-id-1-yl)-7-phenylquinolin-6-yl]-trimethylsilane;iridium
• SMILES: CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2ccc3cc([Si](C)(C)C)c(-c4ccccc4)cc3n2)cc(C)c1.[Ir]
• InChI: InChI=1S/C26H26NSi.C15H28O2.Ir/c1-18-13-19(2)15-22(14-18)24-12-11-21-16-26(28(3,4)5)23(17-25(21)27-24)20-9-7-6-8-10-20;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-14,16-17H,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-
• InChIKey: HZFUKKHZUOQEQH-SWPBDETKSA-N
• XLogP: 11.18
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.19
LogP ≤ 5	11.18
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'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[2-(3,5-dimethylbenzene-6-id-1-yl)-7-phenylquinolin-6-yl]-trimethylsilane;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[2-(3,5-dimethylbenzene-6-id-1-yl)-7-phenylquinolin-6-yl]-trimethylsilane;iridium (CID 156675960) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[2-(3,5-dimethylbenzene-6-id-1-yl)-7-phenylquinolin-6-yl]-trimethylsilane;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[2-(3,5-dimethylbenzene-6-id-1-yl)-7-phenylquinolin-6-yl]-trimethylsilane;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[2-(3,5-dimethylbenzene-6-id-1-yl)-7-phenylquinolin-6-yl]-trimethylsilane;iridium is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2ccc3cc([Si](C)(C)C)c(-c4ccccc4)cc3n2)cc(C)c1.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[2-(3,5-dimethylbenzene-6-id-1-yl)-7-phenylquinolin-6-yl]-trimethylsilane;iridium?

The InChIKey is HZFUKKHZUOQEQH-SWPBDETKSA-N. The full InChI is InChI=1S/C26H26NSi.C15H28O2.Ir/c1-18-13-19(2)15-22(14-18)24-12-11-21-16-26(28(3,4)5)23(17-25(21)27-24)20-9-7-6-8-10-20;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-14,16-17H,1-5H3;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;[2-(3,5-dimethylbenzene-6-id-1-yl)-7-phenylquinolin-6-yl]-trimethylsilane;iridium?

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[2-(3,5-dimethylbenzene-6-id-1-yl)-7-phenylquinolin-6-yl]-trimethylsilane;iridium has a molecular weight of 813.19 g/mol, XLogP of 11.18, 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;[2-(3,5-dimethylbenzene-6-id-1-yl)-7-phenylquinolin-6-yl]-trimethylsilane;iridium is sourced from PubChem (CID 156675960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).