4-hydroxypent-3-en-2-one;tris(iridium);bis(1-phenylisoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole

C45H34F3Ir3N4O2-3 — CID 161211397

About 4-hydroxypent-3-en-2-one;tris(iridium);bis(1-phenylisoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole

4-hydroxypent-3-en-2-one;tris(iridium);bis(1-phenylisoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole (PubChem CID 161211397) has the molecular formula C45H34F3Ir3N4O2-3 and a molecular weight of 1296.44 g/mol. Its IUPAC name is 4-hydroxypent-3-en-2-one;tris(iridium);bis(1-phenylisoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole.

Molecular Properties

• Compound Name: 4-hydroxypent-3-en-2-one;tris(iridium);bis(1-phenylisoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
• PubChem CID: 161211397
• Molecular Formula: C45H34F3Ir3N4O2-3
• Molecular Weight: 1296.44 g/mol
• Exact Mass: 1298.15
• IUPAC Name: 4-hydroxypent-3-en-2-one;tris(iridium);bis(1-phenylisoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
• SMILES: CC(=O)C=C(C)O.FC(F)(F)c1c[c-]c(-n2cccn2)cc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/2C15H10N.C10H6F3N2.C5H8O2.3Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;11-10(12,13)8-2-4-9(5-3-8)15-7-1-6-14-15;1-4(6)3-5(2)7;;;/h2*1-7,9-11H;1-4,6-7H;3,6H,1-2H3;;;/q3*-1
• InChIKey: DXQLJKKIVFCNSZ-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1296.44
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxypent-3-en-2-one;tris(iridium);bis(1-phenylisoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole?

The IUPAC name of 4-hydroxypent-3-en-2-one;tris(iridium);bis(1-phenylisoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole (CID 161211397) is 4-hydroxypent-3-en-2-one;tris(iridium);bis(1-phenylisoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole.

What is the SMILES notation for 4-hydroxypent-3-en-2-one;tris(iridium);bis(1-phenylisoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole?

The canonical SMILES for 4-hydroxypent-3-en-2-one;tris(iridium);bis(1-phenylisoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole is CC(=O)C=C(C)O.FC(F)(F)c1c[c-]c(-n2cccn2)cc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.

What is the InChIKey of 4-hydroxypent-3-en-2-one;tris(iridium);bis(1-phenylisoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole?

The InChIKey is DXQLJKKIVFCNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H10N.C10H6F3N2.C5H8O2.3Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;11-10(12,13)8-2-4-9(5-3-8)15-7-1-6-14-15;1-4(6)3-5(2)7;;;/h2*1-7,9-11H;1-4,6-7H;3,6H,1-2H3;;;/q3*-1;;;;.

What are the key properties of 4-hydroxypent-3-en-2-one;tris(iridium);bis(1-phenylisoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole?

4-hydroxypent-3-en-2-one;tris(iridium);bis(1-phenylisoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole has a molecular weight of 1296.44 g/mol, XLogP of 11.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxypent-3-en-2-one;tris(iridium);bis(1-phenylisoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole is sourced from PubChem (CID 161211397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).