[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;4-(3-phenylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline

C37H36F3IrNO2 — CID 177091820

About [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;4-(3-phenylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline

[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;4-(3-phenylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline (PubChem CID 177091820) has the molecular formula C37H36F3IrNO2 and a molecular weight of 775.91 g/mol. Its IUPAC name is [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;4-(3-phenylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline.

Molecular Properties

• Compound Name: [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;4-(3-phenylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline
• PubChem CID: 177091820
• Molecular Formula: C37H36F3IrNO2
• Molecular Weight: 775.91 g/mol
• Exact Mass: 776.23
• IUPAC Name: [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;4-(3-phenylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline
• SMILES: FC(F)(F)c1ccc2ccc3c(-c4[c-]ccc(-c5ccccc5)c4)nccc3c2c1.[H]/[O+]=C(/C=C(\O)C(C)(C)C)C(C)(C)C.[Ir]
• InChI: InChI=1S/C26H15F3N.C11H20O2.Ir/c27-26(28,29)21-11-9-18-10-12-23-22(24(18)16-21)13-14-30-25(23)20-8-4-7-19(15-20)17-5-2-1-3-6-17;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-7,9-16H;7,12H,1-6H3;/q-1;;/p+1/b;8-7-
• InChIKey: AGNLUEZLKGYEGC-HXIBTQJOSA-O
• XLogP: 10.60
• TPSA: 54.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.91
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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-ylidene]oxidanium;iridium;4-(3-phenylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline?

The IUPAC name of [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;4-(3-phenylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline (CID 177091820) is [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;4-(3-phenylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline.

What is the SMILES notation for [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;4-(3-phenylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline?

The canonical SMILES for [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;4-(3-phenylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline is FC(F)(F)c1ccc2ccc3c(-c4[c-]ccc(-c5ccccc5)c4)nccc3c2c1.[H]/[O+]=C(/C=C(\O)C(C)(C)C)C(C)(C)C.[Ir].

What is the InChIKey of [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;4-(3-phenylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline?

The InChIKey is AGNLUEZLKGYEGC-HXIBTQJOSA-O. The full InChI is InChI=1S/C26H15F3N.C11H20O2.Ir/c27-26(28,29)21-11-9-18-10-12-23-22(24(18)16-21)13-14-30-25(23)20-8-4-7-19(15-20)17-5-2-1-3-6-17;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-7,9-16H;7,12H,1-6H3;/q-1;;/p+1/b;8-7-;.

What are the key properties of [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;4-(3-phenylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline?

[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;4-(3-phenylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline has a molecular weight of 775.91 g/mol, XLogP of 10.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;4-(3-phenylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline is sourced from PubChem (CID 177091820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).