[2-(4-tert-butylbenzene-6-id-1-yl)-4-phenylquinolin-5-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C39H50IrNO2Si- — CID 156675590

About [2-(4-tert-butylbenzene-6-id-1-yl)-4-phenylquinolin-5-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

[2-(4-tert-butylbenzene-6-id-1-yl)-4-phenylquinolin-5-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 156675590) has the molecular formula C39H50IrNO2Si- and a molecular weight of 785.14 g/mol. Its IUPAC name is [2-(4-tert-butylbenzene-6-id-1-yl)-4-phenylquinolin-5-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

• Compound Name: [2-(4-tert-butylbenzene-6-id-1-yl)-4-phenylquinolin-5-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
• PubChem CID: 156675590
• Molecular Formula: C39H50IrNO2Si-
• Molecular Weight: 785.14 g/mol
• Exact Mass: 785.32
• IUPAC Name: [2-(4-tert-butylbenzene-6-id-1-yl)-4-phenylquinolin-5-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
• SMILES: CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC(C)(C)c1c[c-]c(-c2cc(-c3ccccc3)c3c([Si](C)(C)C)cccc3n2)cc1.[Ir]
• InChI: InChI=1S/C28H30NSi.C11H20O2.Ir/c1-28(2,3)22-17-15-21(16-18-22)25-19-23(20-11-8-7-9-12-20)27-24(29-25)13-10-14-26(27)30(4,5)6;1-10(2,3)8(12)7-9(13)11(4,5)6;/h7-15,17-19H,1-6H3;7,12H,1-6H3;/q-1;;/b;8-7-
• InChIKey: HDKXKEJQEBWJAW-HXIBTQJOSA-N
• XLogP: 10.30
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.14
LogP ≤ 5	10.30
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-(4-tert-butylbenzene-6-id-1-yl)-4-phenylquinolin-5-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The IUPAC name of [2-(4-tert-butylbenzene-6-id-1-yl)-4-phenylquinolin-5-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 156675590) is [2-(4-tert-butylbenzene-6-id-1-yl)-4-phenylquinolin-5-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

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

The canonical SMILES for [2-(4-tert-butylbenzene-6-id-1-yl)-4-phenylquinolin-5-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC(C)(C)c1c[c-]c(-c2cc(-c3ccccc3)c3c([Si](C)(C)C)cccc3n2)cc1.[Ir].

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

The InChIKey is HDKXKEJQEBWJAW-HXIBTQJOSA-N. The full InChI is InChI=1S/C28H30NSi.C11H20O2.Ir/c1-28(2,3)22-17-15-21(16-18-22)25-19-23(20-11-8-7-9-12-20)27-24(29-25)13-10-14-26(27)30(4,5)6;1-10(2,3)8(12)7-9(13)11(4,5)6;/h7-15,17-19H,1-6H3;7,12H,1-6H3;/q-1;;/b;8-7-;.

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

[2-(4-tert-butylbenzene-6-id-1-yl)-4-phenylquinolin-5-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 785.14 g/mol, XLogP of 10.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-tert-butylbenzene-6-id-1-yl)-4-phenylquinolin-5-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 156675590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).