bis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;iridium

C64H74IrN2O2Si2-2 — CID 155638247

About bis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;iridium

bis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;iridium (PubChem CID 155638247) has the molecular formula C64H74IrN2O2Si2-2 and a molecular weight of 1153.71 g/mol. Its IUPAC name is bis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: bis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;iridium
• PubChem CID: 155638247
• Molecular Formula: C64H74IrN2O2Si2-2
• Molecular Weight: 1153.71 g/mol
• Exact Mass: 1153.51
• IUPAC Name: bis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(C)(CC)CC.[2H]c1cc2cc([Si](C)(C)c3ccccc3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc([Si](C)(C)c3ccccc3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[Ir]
• InChI: InChI=1S/2C25H24NSi.C14H26O2.Ir/c2*1-18-14-19(2)16-21(15-18)25-24-11-10-23(17-20(24)12-13-26-25)27(3,4)22-8-6-5-7-9-22;1-6-11(7-2)12(15)10-13(16)14(5,8-3)9-4;/h2*5-15,17H,1-4H3;10-11,16H,6-9H2,1-5H3;/q2*-1;;/b;;13-10-;/i2*13D
• InChIKey: GFPYNKHFOCKUNL-QGCYRCPWSA-N
• XLogP: 14.54
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1153.71
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 bis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;iridium?

The IUPAC name of bis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;iridium (CID 155638247) is bis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;iridium.

What is the SMILES notation for bis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;iridium?

The canonical SMILES for bis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(C)(CC)CC.[2H]c1cc2cc([Si](C)(C)c3ccccc3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc([Si](C)(C)c3ccccc3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[Ir].

What is the InChIKey of bis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;iridium?

The InChIKey is GFPYNKHFOCKUNL-QGCYRCPWSA-N. The full InChI is InChI=1S/2C25H24NSi.C14H26O2.Ir/c2*1-18-14-19(2)16-21(15-18)25-24-11-10-23(17-20(24)12-13-26-25)27(3,4)22-8-6-5-7-9-22;1-6-11(7-2)12(15)10-13(16)14(5,8-3)9-4;/h2*5-15,17H,1-4H3;10-11,16H,6-9H2,1-5H3;/q2*-1;;/b;;13-10-;/i2*13D;;.

What are the key properties of bis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;iridium?

bis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;iridium has a molecular weight of 1153.71 g/mol, XLogP of 14.54, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis([3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane);(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;iridium is sourced from PubChem (CID 155638247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).