[2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-phenylquinolin-6-yl]-trimethylsilane;(Z)-5-hydroxyhept-4-en-3-one;iridium

C36H44IrNO2Si- — CID 156675957

About [2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-phenylquinolin-6-yl]-trimethylsilane;(Z)-5-hydroxyhept-4-en-3-one;iridium

[2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-phenylquinolin-6-yl]-trimethylsilane;(Z)-5-hydroxyhept-4-en-3-one;iridium (PubChem CID 156675957) has the molecular formula C36H44IrNO2Si- and a molecular weight of 743.06 g/mol. Its IUPAC name is [2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-phenylquinolin-6-yl]-trimethylsilane;(Z)-5-hydroxyhept-4-en-3-one;iridium.

Molecular Properties

• Compound Name: [2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-phenylquinolin-6-yl]-trimethylsilane;(Z)-5-hydroxyhept-4-en-3-one;iridium
• PubChem CID: 156675957
• Molecular Formula: C36H44IrNO2Si-
• Molecular Weight: 743.06 g/mol
• Exact Mass: 743.28
• IUPAC Name: [2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-phenylquinolin-6-yl]-trimethylsilane;(Z)-5-hydroxyhept-4-en-3-one;iridium
• SMILES: CCC(=O)/C=C(\O)CC.Cc1[c-]c(-c2nc3ccc([Si](C)(C)C)cc3cc2-c2ccccc2)cc(C(C)(C)C)c1.[Ir]
• InChI: InChI=1S/C29H32NSi.C7H12O2.Ir/c1-20-15-23(17-24(16-20)29(2,3)4)28-26(21-11-9-8-10-12-21)19-22-18-25(31(5,6)7)13-14-27(22)30-28;1-3-6(8)5-7(9)4-2;/h8-14,16-19H,1-7H3;5,8H,3-4H2,1-2H3;/q-1;;/b;6-5-
• InChIKey: YCCBAWOPRTULRJ-XRPAZMCKSA-N
• XLogP: 9.34
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.06
LogP ≤ 5	9.34
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-tert-butyl-5-methylbenzene-6-id-1-yl)-3-phenylquinolin-6-yl]-trimethylsilane;(Z)-5-hydroxyhept-4-en-3-one;iridium?

The IUPAC name of [2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-phenylquinolin-6-yl]-trimethylsilane;(Z)-5-hydroxyhept-4-en-3-one;iridium (CID 156675957) is [2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-phenylquinolin-6-yl]-trimethylsilane;(Z)-5-hydroxyhept-4-en-3-one;iridium.

What is the SMILES notation for [2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-phenylquinolin-6-yl]-trimethylsilane;(Z)-5-hydroxyhept-4-en-3-one;iridium?

The canonical SMILES for [2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-phenylquinolin-6-yl]-trimethylsilane;(Z)-5-hydroxyhept-4-en-3-one;iridium is CCC(=O)/C=C(\O)CC.Cc1[c-]c(-c2nc3ccc([Si](C)(C)C)cc3cc2-c2ccccc2)cc(C(C)(C)C)c1.[Ir].

What is the InChIKey of [2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-phenylquinolin-6-yl]-trimethylsilane;(Z)-5-hydroxyhept-4-en-3-one;iridium?

The InChIKey is YCCBAWOPRTULRJ-XRPAZMCKSA-N. The full InChI is InChI=1S/C29H32NSi.C7H12O2.Ir/c1-20-15-23(17-24(16-20)29(2,3)4)28-26(21-11-9-8-10-12-21)19-22-18-25(31(5,6)7)13-14-27(22)30-28;1-3-6(8)5-7(9)4-2;/h8-14,16-19H,1-7H3;5,8H,3-4H2,1-2H3;/q-1;;/b;6-5-;.

What are the key properties of [2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-phenylquinolin-6-yl]-trimethylsilane;(Z)-5-hydroxyhept-4-en-3-one;iridium?

[2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-phenylquinolin-6-yl]-trimethylsilane;(Z)-5-hydroxyhept-4-en-3-one;iridium has a molecular weight of 743.06 g/mol, XLogP of 9.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-phenylquinolin-6-yl]-trimethylsilane;(Z)-5-hydroxyhept-4-en-3-one;iridium is sourced from PubChem (CID 156675957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).