1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-[4-(difluoromethoxy)benzene-6-id-1-yl]isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-(4-methoxybenzene-6-id-1-yl)-7-methylisoquinoline

C79H73F3Ir4N4O4-4 — CID 158130327

About 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-[4-(difluoromethoxy)benzene-6-id-1-yl]isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-(4-methoxybenzene-6-id-1-yl)-7-methylisoquinoline

1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-[4-(difluoromethoxy)benzene-6-id-1-yl]isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-(4-methoxybenzene-6-id-1-yl)-7-methylisoquinoline (PubChem CID 158130327) has the molecular formula C79H73F3Ir4N4O4-4 and a molecular weight of 1968.34 g/mol. Its IUPAC name is 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-[4-(difluoromethoxy)benzene-6-id-1-yl]isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-(4-methoxybenzene-6-id-1-yl)-7-methylisoquinoline.

Molecular Properties

• Compound Name: 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-[4-(difluoromethoxy)benzene-6-id-1-yl]isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-(4-methoxybenzene-6-id-1-yl)-7-methylisoquinoline
• PubChem CID: 158130327
• Molecular Formula: C79H73F3Ir4N4O4-4
• Molecular Weight: 1968.34 g/mol
• Exact Mass: 1970.41
• IUPAC Name: 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-[4-(difluoromethoxy)benzene-6-id-1-yl]isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-(4-methoxybenzene-6-id-1-yl)-7-methylisoquinoline
• SMILES: CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.COc1c[c-]c(-c2nccc3ccc(C)cc23)cc1.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.FC(F)Oc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C19H18N.C17H14NO.C16H10F2NO.C16H11FN.C11H20O2.4Ir/c1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;1-12-3-4-13-9-10-18-17(16(13)11-12)14-5-7-15(19-2)8-6-14;17-16(18)20-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-19-15;1-11-10-13(6-7-15(11)17)16-14-5-3-2-4-12(14)8-9-18-16;1-10(2,3)8(12)7-9(13)11(4,5)6;;;;/h4-8,10-13H,1-3H3;3-5,7-11H,1-2H3;1-5,7-10,16H;2-5,7-10H,1H3;7,12H,1-6H3;;;;/q4*-1
• InChIKey: OKFINODDFSAVOW-UHFFFAOYSA-N
• XLogP: 20.55
• TPSA: 107.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1968.34
LogP ≤ 5	20.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-[4-(difluoromethoxy)benzene-6-id-1-yl]isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-(4-methoxybenzene-6-id-1-yl)-7-methylisoquinoline?

The IUPAC name of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-[4-(difluoromethoxy)benzene-6-id-1-yl]isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-(4-methoxybenzene-6-id-1-yl)-7-methylisoquinoline (CID 158130327) is 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-[4-(difluoromethoxy)benzene-6-id-1-yl]isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-(4-methoxybenzene-6-id-1-yl)-7-methylisoquinoline.

What is the SMILES notation for 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-[4-(difluoromethoxy)benzene-6-id-1-yl]isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-(4-methoxybenzene-6-id-1-yl)-7-methylisoquinoline?

The canonical SMILES for 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-[4-(difluoromethoxy)benzene-6-id-1-yl]isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-(4-methoxybenzene-6-id-1-yl)-7-methylisoquinoline is CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.COc1c[c-]c(-c2nccc3ccc(C)cc23)cc1.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.FC(F)Oc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-[4-(difluoromethoxy)benzene-6-id-1-yl]isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-(4-methoxybenzene-6-id-1-yl)-7-methylisoquinoline?

The InChIKey is OKFINODDFSAVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N.C17H14NO.C16H10F2NO.C16H11FN.C11H20O2.4Ir/c1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;1-12-3-4-13-9-10-18-17(16(13)11-12)14-5-7-15(19-2)8-6-14;17-16(18)20-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-19-15;1-11-10-13(6-7-15(11)17)16-14-5-3-2-4-12(14)8-9-18-16;1-10(2,3)8(12)7-9(13)11(4,5)6;;;;/h4-8,10-13H,1-3H3;3-5,7-11H,1-2H3;1-5,7-10,16H;2-5,7-10H,1H3;7,12H,1-6H3;;;;/q4*-1;;;;;.

What are the key properties of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-[4-(difluoromethoxy)benzene-6-id-1-yl]isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-(4-methoxybenzene-6-id-1-yl)-7-methylisoquinoline?

1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-[4-(difluoromethoxy)benzene-6-id-1-yl]isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-(4-methoxybenzene-6-id-1-yl)-7-methylisoquinoline has a molecular weight of 1968.34 g/mol, XLogP of 20.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-[4-(difluoromethoxy)benzene-6-id-1-yl]isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-(4-methoxybenzene-6-id-1-yl)-7-methylisoquinoline is sourced from PubChem (CID 158130327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).