(Z)-4-hydroxypent-3-en-2-one;iridium;3-[8-methyl-7-(4-trimethylgermylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile

C39H35GeIrN2O2- — CID 177293388

About (Z)-4-hydroxypent-3-en-2-one;iridium;3-[8-methyl-7-(4-trimethylgermylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile

(Z)-4-hydroxypent-3-en-2-one;iridium;3-[8-methyl-7-(4-trimethylgermylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile (PubChem CID 177293388) has the molecular formula C39H35GeIrN2O2- and a molecular weight of 828.55 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;3-[8-methyl-7-(4-trimethylgermylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile.

Molecular Properties

• Compound Name: (Z)-4-hydroxypent-3-en-2-one;iridium;3-[8-methyl-7-(4-trimethylgermylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile
• PubChem CID: 177293388
• Molecular Formula: C39H35GeIrN2O2-
• Molecular Weight: 828.55 g/mol
• Exact Mass: 830.15
• IUPAC Name: (Z)-4-hydroxypent-3-en-2-one;iridium;3-[8-methyl-7-(4-trimethylgermylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile
• SMILES: CC(=O)/C=C(/C)O.Cc1ccc2c(ccc3c(-c4[c-]c5ccccc5c(C#N)c4)nccc32)c1-c1ccc([Ge](C)(C)C)cc1.[Ir]
• InChI: InChI=1S/C34H27GeN2.C5H8O2.Ir/c1-22-9-14-29-30-17-18-37-34(25-19-24-7-5-6-8-28(24)26(20-25)21-36)32(30)16-15-31(29)33(22)23-10-12-27(13-11-23)35(2,3)4;1-4(6)3-5(2)7;/h5-18,20H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: VOHNTYRFSAYQGM-LWFKIUJUSA-N
• XLogP: 9.44
• TPSA: 73.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.55
LogP ≤ 5	9.44
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': '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)-4-hydroxypent-3-en-2-one;iridium;3-[8-methyl-7-(4-trimethylgermylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile?

The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;3-[8-methyl-7-(4-trimethylgermylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile (CID 177293388) is (Z)-4-hydroxypent-3-en-2-one;iridium;3-[8-methyl-7-(4-trimethylgermylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile.

What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;3-[8-methyl-7-(4-trimethylgermylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile?

The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;3-[8-methyl-7-(4-trimethylgermylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile is CC(=O)/C=C(/C)O.Cc1ccc2c(ccc3c(-c4[c-]c5ccccc5c(C#N)c4)nccc32)c1-c1ccc([Ge](C)(C)C)cc1.[Ir].

What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;3-[8-methyl-7-(4-trimethylgermylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile?

The InChIKey is VOHNTYRFSAYQGM-LWFKIUJUSA-N. The full InChI is InChI=1S/C34H27GeN2.C5H8O2.Ir/c1-22-9-14-29-30-17-18-37-34(25-19-24-7-5-6-8-28(24)26(20-25)21-36)32(30)16-15-31(29)33(22)23-10-12-27(13-11-23)35(2,3)4;1-4(6)3-5(2)7;/h5-18,20H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;3-[8-methyl-7-(4-trimethylgermylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile?

(Z)-4-hydroxypent-3-en-2-one;iridium;3-[8-methyl-7-(4-trimethylgermylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile has a molecular weight of 828.55 g/mol, XLogP of 9.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-hydroxypent-3-en-2-one;iridium;3-[8-methyl-7-(4-trimethylgermylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile is sourced from PubChem (CID 177293388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).