2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one;1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyl-6-propan-2-yloct-4-en-3-one

C161H186F18Ir4N6O8S3-4 — CID 159433699

About 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one;1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyl-6-propan-2-yloct-4-en-3-one

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one;1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyl-6-propan-2-yloct-4-en-3-one (PubChem CID 159433699) has the molecular formula C161H186F18Ir4N6O8S3-4 and a molecular weight of 3540.33 g/mol. Its IUPAC name is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one;1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyl-6-propan-2-yloct-4-en-3-one.

Molecular Properties

• Compound Name: 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one;1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyl-6-propan-2-yloct-4-en-3-one
• PubChem CID: 159433699
• Molecular Formula: C161H186F18Ir4N6O8S3-4
• Molecular Weight: 3540.33 g/mol
• Exact Mass: 3541.17
• IUPAC Name: 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one;1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyl-6-propan-2-yloct-4-en-3-one
• SMILES: CC(C)(C(=O)C=C(O)C(F)(F)F)C(F)(F)F.CC(C)C(C(O)=CC(=O)C(C)(C)C(F)(F)F)C(C)C.CC(C)CC(O)=CC(=O)C(C)(C)C(F)(F)F.CC(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.CCC(CC)C(O)=CC(=O)C(CC)(CC)C(F)(F)F.Cc1c(CCC(F)(F)F)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.Cc1cc(C)c2c(C3CCC(C)(C)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C33H38N.C29H28NS.C28H27N2S.C24H22F3N2S.2C14H23F3O2.C11H17F3O2.C8H8F6O2.4Ir/c1-21-16-22(2)31-27(23-12-14-33(6,7)15-13-23)20-29(34-30(31)17-21)25-18-24-10-8-9-11-26(24)28(19-25)32(3,4)5;1-18(2)15-20-10-8-12-23-24-13-14-30-26(28(24)31-27(20)23)21-16-19-9-6-7-11-22(19)25(17-21)29(3,4)5;1-17(2)13-19-10-8-12-22-25-27(31-26(19)22)24(29-16-30-25)20-14-18-9-6-7-11-21(18)23(15-20)28(3,4)5;1-14-19(9-10-24(25,26)27)30-22-20(14)28-13-29-21(22)16-11-15-7-5-6-8-17(15)18(12-16)23(2,3)4;1-8(2)12(9(3)4)10(18)7-11(19)13(5,6)14(15,16)17;1-5-10(6-2)11(18)9-12(19)13(7-3,8-4)14(15,16)17;1-7(2)5-8(15)6-9(16)10(3,4)11(12,13)14;1-6(2,8(12,13)14)4(15)3-5(16)7(9,10)11;;;;/h8-11,16-17,19-20,23H,12-15H2,1-7H3;6-14,17-18H,15H2,1-5H3;6-12,15-17H,13H2,1-5H3;5-8,12-13H,9-10H2,1-4H3;7-9,12,18H,1-6H3;9-10,18H,5-8H2,1-4H3;6-7,15H,5H2,1-4H3;3,16H,1-2H3;;;;/q4*-1
• InChIKey: LTFWFEMXHLPEJL-UHFFFAOYSA-N
• XLogP: 49.48
• TPSA: 226.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3540.33
LogP ≤ 5	49.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one;1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyl-6-propan-2-yloct-4-en-3-one?

The IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one;1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyl-6-propan-2-yloct-4-en-3-one (CID 159433699) is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one;1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyl-6-propan-2-yloct-4-en-3-one.

What is the SMILES notation for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one;1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyl-6-propan-2-yloct-4-en-3-one?

The canonical SMILES for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one;1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyl-6-propan-2-yloct-4-en-3-one is CC(C)(C(=O)C=C(O)C(F)(F)F)C(F)(F)F.CC(C)C(C(O)=CC(=O)C(C)(C)C(F)(F)F)C(C)C.CC(C)CC(O)=CC(=O)C(C)(C)C(F)(F)F.CC(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.CCC(CC)C(O)=CC(=O)C(CC)(CC)C(F)(F)F.Cc1c(CCC(F)(F)F)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.Cc1cc(C)c2c(C3CCC(C)(C)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one;1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyl-6-propan-2-yloct-4-en-3-one?

The InChIKey is LTFWFEMXHLPEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N.C29H28NS.C28H27N2S.C24H22F3N2S.2C14H23F3O2.C11H17F3O2.C8H8F6O2.4Ir/c1-21-16-22(2)31-27(23-12-14-33(6,7)15-13-23)20-29(34-30(31)17-21)25-18-24-10-8-9-11-26(24)28(19-25)32(3,4)5;1-18(2)15-20-10-8-12-23-24-13-14-30-26(28(24)31-27(20)23)21-16-19-9-6-7-11-22(19)25(17-21)29(3,4)5;1-17(2)13-19-10-8-12-22-25-27(31-26(19)22)24(29-16-30-25)20-14-18-9-6-7-11-21(18)23(15-20)28(3,4)5;1-14-19(9-10-24(25,26)27)30-22-20(14)28-13-29-21(22)16-11-15-7-5-6-8-17(15)18(12-16)23(2,3)4;1-8(2)12(9(3)4)10(18)7-11(19)13(5,6)14(15,16)17;1-5-10(6-2)11(18)9-12(19)13(7-3,8-4)14(15,16)17;1-7(2)5-8(15)6-9(16)10(3,4)11(12,13)14;1-6(2,8(12,13)14)4(15)3-5(16)7(9,10)11;;;;/h8-11,16-17,19-20,23H,12-15H2,1-7H3;6-14,17-18H,15H2,1-5H3;6-12,15-17H,13H2,1-5H3;5-8,12-13H,9-10H2,1-4H3;7-9,12,18H,1-6H3;9-10,18H,5-8H2,1-4H3;6-7,15H,5H2,1-4H3;3,16H,1-2H3;;;;/q4*-1;;;;;;;;.

What are the key properties of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one;1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyl-6-propan-2-yloct-4-en-3-one?

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one;1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyl-6-propan-2-yloct-4-en-3-one has a molecular weight of 3540.33 g/mol, XLogP of 49.48, 29 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;1,1,1,6,6,6-hexafluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one;tetrakis(iridium);1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one;1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyl-6-propan-2-yloct-4-en-3-one is sourced from PubChem (CID 159433699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).