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

C35H42IrNO2Si- — CID 156675556

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

[2-(3,5-dimethylbenzene-6-id-1-yl)-5-phenylquinolin-4-yl]-trimethylsilane;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium (PubChem CID 156675556) has the molecular formula C35H42IrNO2Si- and a molecular weight of 729.03 g/mol. Its IUPAC name is [2-(3,5-dimethylbenzene-6-id-1-yl)-5-phenylquinolin-4-yl]-trimethylsilane;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium.

Molecular Properties

• Compound Name: [2-(3,5-dimethylbenzene-6-id-1-yl)-5-phenylquinolin-4-yl]-trimethylsilane;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
• PubChem CID: 156675556
• Molecular Formula: C35H42IrNO2Si-
• Molecular Weight: 729.03 g/mol
• Exact Mass: 729.26
• IUPAC Name: [2-(3,5-dimethylbenzene-6-id-1-yl)-5-phenylquinolin-4-yl]-trimethylsilane;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
• SMILES: CC(C)C(=O)/C=C(\O)C(C)C.Cc1[c-]c(-c2cc([Si](C)(C)C)c3c(-c4ccccc4)cccc3n2)cc(C)c1.[Ir]
• InChI: InChI=1S/C26H26NSi.C9H16O2.Ir/c1-18-14-19(2)16-21(15-18)24-17-25(28(3,4)5)26-22(12-9-13-23(26)27-24)20-10-7-6-8-11-20;1-6(2)8(10)5-9(11)7(3)4;/h6-15,17H,1-5H3;5-7,10H,1-4H3;/q-1;;/b;8-5-
• InChIKey: KLQYKTBFUGWFJP-QBBOVCHSSA-N
• XLogP: 8.84
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.03
LogP ≤ 5	8.84
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)-5-phenylquinolin-4-yl]-trimethylsilane;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium?

The IUPAC name of [2-(3,5-dimethylbenzene-6-id-1-yl)-5-phenylquinolin-4-yl]-trimethylsilane;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium (CID 156675556) is [2-(3,5-dimethylbenzene-6-id-1-yl)-5-phenylquinolin-4-yl]-trimethylsilane;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium.

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

The canonical SMILES for [2-(3,5-dimethylbenzene-6-id-1-yl)-5-phenylquinolin-4-yl]-trimethylsilane;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium is CC(C)C(=O)/C=C(\O)C(C)C.Cc1[c-]c(-c2cc([Si](C)(C)C)c3c(-c4ccccc4)cccc3n2)cc(C)c1.[Ir].

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

The InChIKey is KLQYKTBFUGWFJP-QBBOVCHSSA-N. The full InChI is InChI=1S/C26H26NSi.C9H16O2.Ir/c1-18-14-19(2)16-21(15-18)24-17-25(28(3,4)5)26-22(12-9-13-23(26)27-24)20-10-7-6-8-11-20;1-6(2)8(10)5-9(11)7(3)4;/h6-15,17H,1-5H3;5-7,10H,1-4H3;/q-1;;/b;8-5-;.

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

[2-(3,5-dimethylbenzene-6-id-1-yl)-5-phenylquinolin-4-yl]-trimethylsilane;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium has a molecular weight of 729.03 g/mol, XLogP of 8.84, 6 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)-5-phenylquinolin-4-yl]-trimethylsilane;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium is sourced from PubChem (CID 156675556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).