(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[7-(4-trimethylsilylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile

C44H45IrN2O2Si- — CID 177293440

About (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[7-(4-trimethylsilylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[7-(4-trimethylsilylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile (PubChem CID 177293440) has the molecular formula C44H45IrN2O2Si- and a molecular weight of 854.16 g/mol. Its IUPAC name is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[7-(4-trimethylsilylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile.

Molecular Properties

• Compound Name: (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[7-(4-trimethylsilylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile
• PubChem CID: 177293440
• Molecular Formula: C44H45IrN2O2Si-
• Molecular Weight: 854.16 g/mol
• Exact Mass: 854.29
• IUPAC Name: (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[7-(4-trimethylsilylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile
• SMILES: CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.C[Si](C)(C)c1ccc(-c2cccc3c2ccc2c(-c4[c-]c5ccccc5c(C#N)c4)nccc23)cc1.[Ir]
• InChI: InChI=1S/C33H25N2Si.C11H20O2.Ir/c1-36(2,3)26-13-11-22(12-14-26)28-9-6-10-29-30(28)15-16-32-31(29)17-18-35-33(32)24-19-23-7-4-5-8-27(23)25(20-24)21-34;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-18,20H,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-
• InChIKey: KGPWLZVKULUPTE-HXIBTQJOSA-N
• XLogP: 11.18
• TPSA: 73.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.16
LogP ≤ 5	11.18
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[7-(4-trimethylsilylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile?

The IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[7-(4-trimethylsilylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile (CID 177293440) is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[7-(4-trimethylsilylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile.

What is the SMILES notation for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[7-(4-trimethylsilylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile?

The canonical SMILES for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[7-(4-trimethylsilylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.C[Si](C)(C)c1ccc(-c2cccc3c2ccc2c(-c4[c-]c5ccccc5c(C#N)c4)nccc23)cc1.[Ir].

What is the InChIKey of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[7-(4-trimethylsilylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile?

The InChIKey is KGPWLZVKULUPTE-HXIBTQJOSA-N. The full InChI is InChI=1S/C33H25N2Si.C11H20O2.Ir/c1-36(2,3)26-13-11-22(12-14-26)28-9-6-10-29-30(28)15-16-32-31(29)17-18-35-33(32)24-19-23-7-4-5-8-27(23)25(20-24)21-34;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-18,20H,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;.

What are the key properties of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[7-(4-trimethylsilylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile?

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[7-(4-trimethylsilylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile has a molecular weight of 854.16 g/mol, XLogP of 11.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[7-(4-trimethylsilylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile is sourced from PubChem (CID 177293440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).