[2,6-dimethyl-4-(4-phenyl-6-trimethylsilylquinolin-2-yl)benzene-5-id-1-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6-trimethylhept-4-en-3-one;iridium

C39H52IrNO2Si2- — CID 156675577

About [2,6-dimethyl-4-(4-phenyl-6-trimethylsilylquinolin-2-yl)benzene-5-id-1-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6-trimethylhept-4-en-3-one;iridium

[2,6-dimethyl-4-(4-phenyl-6-trimethylsilylquinolin-2-yl)benzene-5-id-1-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6-trimethylhept-4-en-3-one;iridium (PubChem CID 156675577) has the molecular formula C39H52IrNO2Si2- and a molecular weight of 815.24 g/mol. Its IUPAC name is [2,6-dimethyl-4-(4-phenyl-6-trimethylsilylquinolin-2-yl)benzene-5-id-1-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6-trimethylhept-4-en-3-one;iridium.

Molecular Properties

• Compound Name: [2,6-dimethyl-4-(4-phenyl-6-trimethylsilylquinolin-2-yl)benzene-5-id-1-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6-trimethylhept-4-en-3-one;iridium
• PubChem CID: 156675577
• Molecular Formula: C39H52IrNO2Si2-
• Molecular Weight: 815.24 g/mol
• Exact Mass: 815.32
• IUPAC Name: [2,6-dimethyl-4-(4-phenyl-6-trimethylsilylquinolin-2-yl)benzene-5-id-1-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6-trimethylhept-4-en-3-one;iridium
• SMILES: CC(C)/C(O)=C/C(=O)C(C)(C)C.Cc1[c-]c(-c2cc(-c3ccccc3)c3cc([Si](C)(C)C)ccc3n2)cc(C)c1[Si](C)(C)C.[Ir]
• InChI: InChI=1S/C29H34NSi2.C10H18O2.Ir/c1-20-16-23(17-21(2)29(20)32(6,7)8)28-19-25(22-12-10-9-11-13-22)26-18-24(31(3,4)5)14-15-27(26)30-28;1-7(2)8(11)6-9(12)10(3,4)5;/h9-16,18-19H,1-8H3;6-7,11H,1-5H3;/q-1;;/b;8-6-
• InChIKey: GZBFRYPOJZSOHN-QBUDOIDPSA-N
• XLogP: 9.77
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.24
LogP ≤ 5	9.77
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 [2,6-dimethyl-4-(4-phenyl-6-trimethylsilylquinolin-2-yl)benzene-5-id-1-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6-trimethylhept-4-en-3-one;iridium?

The IUPAC name of [2,6-dimethyl-4-(4-phenyl-6-trimethylsilylquinolin-2-yl)benzene-5-id-1-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6-trimethylhept-4-en-3-one;iridium (CID 156675577) is [2,6-dimethyl-4-(4-phenyl-6-trimethylsilylquinolin-2-yl)benzene-5-id-1-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6-trimethylhept-4-en-3-one;iridium.

What is the SMILES notation for [2,6-dimethyl-4-(4-phenyl-6-trimethylsilylquinolin-2-yl)benzene-5-id-1-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6-trimethylhept-4-en-3-one;iridium?

The canonical SMILES for [2,6-dimethyl-4-(4-phenyl-6-trimethylsilylquinolin-2-yl)benzene-5-id-1-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6-trimethylhept-4-en-3-one;iridium is CC(C)/C(O)=C/C(=O)C(C)(C)C.Cc1[c-]c(-c2cc(-c3ccccc3)c3cc([Si](C)(C)C)ccc3n2)cc(C)c1[Si](C)(C)C.[Ir].

What is the InChIKey of [2,6-dimethyl-4-(4-phenyl-6-trimethylsilylquinolin-2-yl)benzene-5-id-1-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6-trimethylhept-4-en-3-one;iridium?

The InChIKey is GZBFRYPOJZSOHN-QBUDOIDPSA-N. The full InChI is InChI=1S/C29H34NSi2.C10H18O2.Ir/c1-20-16-23(17-21(2)29(20)32(6,7)8)28-19-25(22-12-10-9-11-13-22)26-18-24(31(3,4)5)14-15-27(26)30-28;1-7(2)8(11)6-9(12)10(3,4)5;/h9-16,18-19H,1-8H3;6-7,11H,1-5H3;/q-1;;/b;8-6-;.

What are the key properties of [2,6-dimethyl-4-(4-phenyl-6-trimethylsilylquinolin-2-yl)benzene-5-id-1-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6-trimethylhept-4-en-3-one;iridium?

[2,6-dimethyl-4-(4-phenyl-6-trimethylsilylquinolin-2-yl)benzene-5-id-1-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6-trimethylhept-4-en-3-one;iridium has a molecular weight of 815.24 g/mol, XLogP of 9.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-dimethyl-4-(4-phenyl-6-trimethylsilylquinolin-2-yl)benzene-5-id-1-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6-trimethylhept-4-en-3-one;iridium is sourced from PubChem (CID 156675577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).