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

C39H50IrNO2Si- — CID 156675858

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

[2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinolin-6-yl]-trimethylsilane;iridium;(Z)-3,5,7-trideuterio-3,7-diethyl-6-hydroxynon-5-en-4-one (PubChem CID 156675858) has the molecular formula C39H50IrNO2Si- and a molecular weight of 788.16 g/mol. Its IUPAC name is [2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinolin-6-yl]-trimethylsilane;iridium;(Z)-3,5,7-trideuterio-3,7-diethyl-6-hydroxynon-5-en-4-one.

Molecular Properties

• Compound Name: [2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinolin-6-yl]-trimethylsilane;iridium;(Z)-3,5,7-trideuterio-3,7-diethyl-6-hydroxynon-5-en-4-one
• PubChem CID: 156675858
• Molecular Formula: C39H50IrNO2Si-
• Molecular Weight: 788.16 g/mol
• Exact Mass: 788.34
• IUPAC Name: [2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinolin-6-yl]-trimethylsilane;iridium;(Z)-3,5,7-trideuterio-3,7-diethyl-6-hydroxynon-5-en-4-one
• SMILES: Cc1[c-]c(-c2cc(-c3ccccc3)c3cc([Si](C)(C)C)ccc3n2)cc(C)c1.[2H]/C(C(=O)C([2H])(CC)CC)=C(/O)C([2H])(CC)CC.[Ir]
• InChI: InChI=1S/C26H26NSi.C13H24O2.Ir/c1-18-13-19(2)15-21(14-18)26-17-23(20-9-7-6-8-10-20)24-16-22(28(3,4)5)11-12-25(24)27-26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-14,16-17H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i;9D,10D,11D
• InChIKey: YHOFSBYZXNWRAT-FVTJBBPISA-N
• XLogP: 10.40
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.16
LogP ≤ 5	10.40
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 [2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinolin-6-yl]-trimethylsilane;iridium;(Z)-3,5,7-trideuterio-3,7-diethyl-6-hydroxynon-5-en-4-one?

The IUPAC name of [2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinolin-6-yl]-trimethylsilane;iridium;(Z)-3,5,7-trideuterio-3,7-diethyl-6-hydroxynon-5-en-4-one (CID 156675858) is [2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinolin-6-yl]-trimethylsilane;iridium;(Z)-3,5,7-trideuterio-3,7-diethyl-6-hydroxynon-5-en-4-one.

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

The canonical SMILES for [2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinolin-6-yl]-trimethylsilane;iridium;(Z)-3,5,7-trideuterio-3,7-diethyl-6-hydroxynon-5-en-4-one is Cc1[c-]c(-c2cc(-c3ccccc3)c3cc([Si](C)(C)C)ccc3n2)cc(C)c1.[2H]/C(C(=O)C([2H])(CC)CC)=C(/O)C([2H])(CC)CC.[Ir].

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

The InChIKey is YHOFSBYZXNWRAT-FVTJBBPISA-N. The full InChI is InChI=1S/C26H26NSi.C13H24O2.Ir/c1-18-13-19(2)15-21(14-18)26-17-23(20-9-7-6-8-10-20)24-16-22(28(3,4)5)11-12-25(24)27-26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-14,16-17H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i;9D,10D,11D;.

What are the key properties of [2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinolin-6-yl]-trimethylsilane;iridium;(Z)-3,5,7-trideuterio-3,7-diethyl-6-hydroxynon-5-en-4-one?

[2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinolin-6-yl]-trimethylsilane;iridium;(Z)-3,5,7-trideuterio-3,7-diethyl-6-hydroxynon-5-en-4-one has a molecular weight of 788.16 g/mol, XLogP of 10.40, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinolin-6-yl]-trimethylsilane;iridium;(Z)-3,5,7-trideuterio-3,7-diethyl-6-hydroxynon-5-en-4-one is sourced from PubChem (CID 156675858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).