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

C32H29GeIrN2O2- — CID 177293475

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

(Z)-4-hydroxypent-3-en-2-one;iridium;3-(7-trimethylgermylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile (PubChem CID 177293475) has the molecular formula C32H29GeIrN2O2- and a molecular weight of 738.42 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;3-(7-trimethylgermylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile.

Molecular Properties

• Compound Name: (Z)-4-hydroxypent-3-en-2-one;iridium;3-(7-trimethylgermylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile
• PubChem CID: 177293475
• Molecular Formula: C32H29GeIrN2O2-
• Molecular Weight: 738.42 g/mol
• Exact Mass: 740.11
• IUPAC Name: (Z)-4-hydroxypent-3-en-2-one;iridium;3-(7-trimethylgermylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile
• SMILES: CC(=O)/C=C(/C)O.C[Ge](C)(C)c1cccc2c1ccc1c(-c3[c-]c4ccccc4c(C#N)c3)nccc12.[Ir]
• InChI: InChI=1S/C27H21GeN2.C5H8O2.Ir/c1-28(2,3)26-10-6-9-22-23-13-14-30-27(25(23)12-11-24(22)26)19-15-18-7-4-5-8-21(18)20(16-19)17-29;1-4(6)3-5(2)7;/h4-14,16H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: DVNKNTPFHRLEMR-LWFKIUJUSA-N
• XLogP: 7.46
• TPSA: 73.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.42
LogP ≤ 5	7.46
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-(7-trimethylgermylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile?

The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;3-(7-trimethylgermylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile (CID 177293475) is (Z)-4-hydroxypent-3-en-2-one;iridium;3-(7-trimethylgermylbenzo[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-(7-trimethylgermylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile?

The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;3-(7-trimethylgermylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile is CC(=O)/C=C(/C)O.C[Ge](C)(C)c1cccc2c1ccc1c(-c3[c-]c4ccccc4c(C#N)c3)nccc12.[Ir].

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

The InChIKey is DVNKNTPFHRLEMR-LWFKIUJUSA-N. The full InChI is InChI=1S/C27H21GeN2.C5H8O2.Ir/c1-28(2,3)26-10-6-9-22-23-13-14-30-27(25(23)12-11-24(22)26)19-15-18-7-4-5-8-21(18)20(16-19)17-29;1-4(6)3-5(2)7;/h4-14,16H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

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

(Z)-4-hydroxypent-3-en-2-one;iridium;3-(7-trimethylgermylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile has a molecular weight of 738.42 g/mol, XLogP of 7.46, 3 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-(7-trimethylgermylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile is sourced from PubChem (CID 177293475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).