4-chlorobenzo[f]isoquinoline;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;iridium;palladium;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinolin-3-ium;(4-phenylphenyl)boronic acid;2,2,6,6-tetramethylheptane-3,5-dione;trichloroiridium;tetrakis(triphenylphosphane)

C169H154BCl4Ir2N3O6P4Pd+ — CID 163890722

About 4-chlorobenzo[f]isoquinoline;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;iridium;palladium;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinolin-3-ium;(4-phenylphenyl)boronic acid;2,2,6,6-tetramethylheptane-3,5-dione;trichloroiridium;tetrakis(triphenylphosphane)

4-chlorobenzo[f]isoquinoline;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;iridium;palladium;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinolin-3-ium;(4-phenylphenyl)boronic acid;2,2,6,6-tetramethylheptane-3,5-dione;trichloroiridium;tetrakis(triphenylphosphane) (PubChem CID 163890722) has the molecular formula C169H154BCl4Ir2N3O6P4Pd+ and a molecular weight of 3090.48 g/mol. Its IUPAC name is 4-chlorobenzo[f]isoquinoline;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;iridium;palladium;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinolin-3-ium;(4-phenylphenyl)boronic acid;2,2,6,6-tetramethylheptane-3,5-dione;trichloroiridium;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: 4-chlorobenzo[f]isoquinoline;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;iridium;palladium;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinolin-3-ium;(4-phenylphenyl)boronic acid;2,2,6,6-tetramethylheptane-3,5-dione;trichloroiridium;tetrakis(triphenylphosphane)
• PubChem CID: 163890722
• Molecular Formula: C169H154BCl4Ir2N3O6P4Pd+
• Molecular Weight: 3090.48 g/mol
• Exact Mass: 3087.79
• IUPAC Name: 4-chlorobenzo[f]isoquinoline;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;iridium;palladium;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinolin-3-ium;(4-phenylphenyl)boronic acid;2,2,6,6-tetramethylheptane-3,5-dione;trichloroiridium;tetrakis(triphenylphosphane)
• SMILES: CC(C)(C)C(=O)CC(=O)C(C)(C)C.Cl[Ir](Cl)Cl.Clc1nccc2c1ccc1ccccc12.OB(O)c1ccc(-c2ccccc2)cc1.[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[Ir].[Pd].[c-]1cc(-c2ccccc2)ccc1-c1nccc2c1ccc1ccccc12.c1ccc(-c2ccc(-c3[nH+]ccc4c3ccc3ccccc34)cc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C25H17N.C25H16N.4C18H15P.C13H8ClN.C12H11BO2.2C11H20O2.3ClH.2Ir.Pd/c2*1-2-6-18(7-3-1)19-10-12-21(13-11-19)25-24-15-14-20-8-4-5-9-22(20)23(24)16-17-26-25;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13-12-6-5-9-3-1-2-4-10(9)11(12)7-8-15-13;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;2*1-10(2,3)8(12)7-9(13)11(4,5)6;;;;;;/h1-17H;1-12,14-17H;4*1-15H;1-8H;1-9,14-15H;7H2,1-6H3;7,12H,1-6H3;3*1H;;;/q;-1;;;;;;;;;;;;;+3;/p-1
• InChIKey: QHTJECIJOPRLLR-UHFFFAOYSA-M
• XLogP: 39.25
• TPSA: 156.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3090.48
LogP ≤ 5	39.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzo[f]isoquinoline;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;iridium;palladium;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinolin-3-ium;(4-phenylphenyl)boronic acid;2,2,6,6-tetramethylheptane-3,5-dione;trichloroiridium;tetrakis(triphenylphosphane)?

The IUPAC name of 4-chlorobenzo[f]isoquinoline;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;iridium;palladium;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinolin-3-ium;(4-phenylphenyl)boronic acid;2,2,6,6-tetramethylheptane-3,5-dione;trichloroiridium;tetrakis(triphenylphosphane) (CID 163890722) is 4-chlorobenzo[f]isoquinoline;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;iridium;palladium;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinolin-3-ium;(4-phenylphenyl)boronic acid;2,2,6,6-tetramethylheptane-3,5-dione;trichloroiridium;tetrakis(triphenylphosphane).

What is the SMILES notation for 4-chlorobenzo[f]isoquinoline;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;iridium;palladium;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinolin-3-ium;(4-phenylphenyl)boronic acid;2,2,6,6-tetramethylheptane-3,5-dione;trichloroiridium;tetrakis(triphenylphosphane)?

The canonical SMILES for 4-chlorobenzo[f]isoquinoline;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;iridium;palladium;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinolin-3-ium;(4-phenylphenyl)boronic acid;2,2,6,6-tetramethylheptane-3,5-dione;trichloroiridium;tetrakis(triphenylphosphane) is CC(C)(C)C(=O)CC(=O)C(C)(C)C.Cl[Ir](Cl)Cl.Clc1nccc2c1ccc1ccccc12.OB(O)c1ccc(-c2ccccc2)cc1.[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[Ir].[Pd].[c-]1cc(-c2ccccc2)ccc1-c1nccc2c1ccc1ccccc12.c1ccc(-c2ccc(-c3[nH+]ccc4c3ccc3ccccc34)cc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-chlorobenzo[f]isoquinoline;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;iridium;palladium;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinolin-3-ium;(4-phenylphenyl)boronic acid;2,2,6,6-tetramethylheptane-3,5-dione;trichloroiridium;tetrakis(triphenylphosphane)?

The InChIKey is QHTJECIJOPRLLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H17N.C25H16N.4C18H15P.C13H8ClN.C12H11BO2.2C11H20O2.3ClH.2Ir.Pd/c2*1-2-6-18(7-3-1)19-10-12-21(13-11-19)25-24-15-14-20-8-4-5-9-22(20)23(24)16-17-26-25;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13-12-6-5-9-3-1-2-4-10(9)11(12)7-8-15-13;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;2*1-10(2,3)8(12)7-9(13)11(4,5)6;;;;;;/h1-17H;1-12,14-17H;4*1-15H;1-8H;1-9,14-15H;7H2,1-6H3;7,12H,1-6H3;3*1H;;;/q;-1;;;;;;;;;;;;;+3;/p-1.

What are the key properties of 4-chlorobenzo[f]isoquinoline;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;iridium;palladium;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinolin-3-ium;(4-phenylphenyl)boronic acid;2,2,6,6-tetramethylheptane-3,5-dione;trichloroiridium;tetrakis(triphenylphosphane)?

4-chlorobenzo[f]isoquinoline;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;iridium;palladium;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinolin-3-ium;(4-phenylphenyl)boronic acid;2,2,6,6-tetramethylheptane-3,5-dione;trichloroiridium;tetrakis(triphenylphosphane) has a molecular weight of 3090.48 g/mol, XLogP of 39.25, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chlorobenzo[f]isoquinoline;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;iridium;palladium;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinolin-3-ium;(4-phenylphenyl)boronic acid;2,2,6,6-tetramethylheptane-3,5-dione;trichloroiridium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 163890722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).