bis(10H-benzo[h]quinolin-10-ide);(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium

C31H18F6IrN2O2-2 — CID 59116203

About bis(10H-benzo[h]quinolin-10-ide);(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium

bis(10H-benzo[h]quinolin-10-ide);(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium (PubChem CID 59116203) has the molecular formula C31H18F6IrN2O2-2 and a molecular weight of 756.70 g/mol. Its IUPAC name is bis(10H-benzo[h]quinolin-10-ide);(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: bis(10H-benzo[h]quinolin-10-ide);(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 59116203
• Molecular Formula: C31H18F6IrN2O2-2
• Molecular Weight: 756.70 g/mol
• Exact Mass: 757.09
• IUPAC Name: bis(10H-benzo[h]quinolin-10-ide);(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
• SMILES: O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir].[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
• InChI: InChI=1S/2C13H8N.C5H2F6O2.Ir/c2*1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;6-4(7,8)2(12)1-3(13)5(9,10)11;/h2*1-5,7-9H;1,12H;/q2*-1;;/b;;2-1-
• InChIKey: ZVIHDZHMHOKKOZ-KWZUVTIDSA-N
• XLogP: 8.50
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.70
LogP ≤ 5	8.50
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 bis(10H-benzo[h]quinolin-10-ide);(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of bis(10H-benzo[h]quinolin-10-ide);(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium (CID 59116203) is bis(10H-benzo[h]quinolin-10-ide);(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for bis(10H-benzo[h]quinolin-10-ide);(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for bis(10H-benzo[h]quinolin-10-ide);(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium is O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir].[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12.

What is the InChIKey of bis(10H-benzo[h]quinolin-10-ide);(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is ZVIHDZHMHOKKOZ-KWZUVTIDSA-N. The full InChI is InChI=1S/2C13H8N.C5H2F6O2.Ir/c2*1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;6-4(7,8)2(12)1-3(13)5(9,10)11;/h2*1-5,7-9H;1,12H;/q2*-1;;/b;;2-1-;.

What are the key properties of bis(10H-benzo[h]quinolin-10-ide);(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium?

bis(10H-benzo[h]quinolin-10-ide);(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 756.70 g/mol, XLogP of 8.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(10H-benzo[h]quinolin-10-ide);(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 59116203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).