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)-7-methyl-6-propylthieno[3,2-d]pyrimidine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;tetrakis(iridium);bis(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one);bis(7,7,7-trifluoro-5-hydroxy-2,6,6-trimethylhept-4-en-3-one)

C152H177F12Ir4N5O8S2-4 — CID 158410159

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)-7-methyl-6-propylthieno[3,2-d]pyrimidine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;tetrakis(iridium);bis(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one);bis(7,7,7-trifluoro-5-hydroxy-2,6,6-trimethylhept-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)-7-methyl-6-propylthieno[3,2-d]pyrimidine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;tetrakis(iridium);bis(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one);bis(7,7,7-trifluoro-5-hydroxy-2,6,6-trimethylhept-4-en-3-one) (PubChem CID 158410159) has the molecular formula C152H177F12Ir4N5O8S2-4 and a molecular weight of 3263.09 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)-7-methyl-6-propylthieno[3,2-d]pyrimidine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;tetrakis(iridium);bis(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one);bis(7,7,7-trifluoro-5-hydroxy-2,6,6-trimethylhept-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)-7-methyl-6-propylthieno[3,2-d]pyrimidine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;tetrakis(iridium);bis(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one);bis(7,7,7-trifluoro-5-hydroxy-2,6,6-trimethylhept-4-en-3-one)
• PubChem CID: 158410159
• Molecular Formula: C152H177F12Ir4N5O8S2-4
• Molecular Weight: 3263.09 g/mol
• Exact Mass: 3264.14
• 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)-7-methyl-6-propylthieno[3,2-d]pyrimidine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;tetrakis(iridium);bis(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one);bis(7,7,7-trifluoro-5-hydroxy-2,6,6-trimethylhept-4-en-3-one)
• SMILES: CC(C)C(=O)C=C(O)C(C)(C)C(F)(F)F.CC(C)C(=O)C=C(O)C(C)(C)C(F)(F)F.CC(C)C(O)=CC(=O)C(C)(C)C(F)(F)F.CC(C)C(O)=CC(=O)C(C)(C)C(F)(F)F.CC(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CCCc1sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc2c1C.Cc1cc(C)c2c(C)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.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.C26H26N.C24H25N2S.4C10H15F3O2.4Ir/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;1-16-11-17(2)25-18(3)13-23(27-24(25)12-16)20-14-19-9-7-8-10-21(19)22(15-20)26(4,5)6;1-6-9-20-15(2)21-23(27-20)22(26-14-25-21)17-12-16-10-7-8-11-18(16)19(13-17)24(3,4)5;4*1-6(2)7(14)5-8(15)9(3,4)10(11,12)13;;;;/h8-11,16-17,19-20,23H,12-15H2,1-7H3;6-14,17-18H,15H2,1-5H3;7-13,15H,1-6H3;7-8,10-11,13-14H,6,9H2,1-5H3;2*5-6,15H,1-4H3;2*5-6,14H,1-4H3;;;;/q4*-1
• InChIKey: AEZHGMSYTOTOHW-UHFFFAOYSA-N
• XLogP: 44.92
• TPSA: 213.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3263.09
LogP ≤ 5	44.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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)-7-methyl-6-propylthieno[3,2-d]pyrimidine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;tetrakis(iridium);bis(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one);bis(7,7,7-trifluoro-5-hydroxy-2,6,6-trimethylhept-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)-7-methyl-6-propylthieno[3,2-d]pyrimidine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;tetrakis(iridium);bis(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one);bis(7,7,7-trifluoro-5-hydroxy-2,6,6-trimethylhept-4-en-3-one) (CID 158410159) 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)-7-methyl-6-propylthieno[3,2-d]pyrimidine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;tetrakis(iridium);bis(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one);bis(7,7,7-trifluoro-5-hydroxy-2,6,6-trimethylhept-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)-7-methyl-6-propylthieno[3,2-d]pyrimidine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;tetrakis(iridium);bis(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one);bis(7,7,7-trifluoro-5-hydroxy-2,6,6-trimethylhept-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)-7-methyl-6-propylthieno[3,2-d]pyrimidine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;tetrakis(iridium);bis(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one);bis(7,7,7-trifluoro-5-hydroxy-2,6,6-trimethylhept-4-en-3-one) is CC(C)C(=O)C=C(O)C(C)(C)C(F)(F)F.CC(C)C(=O)C=C(O)C(C)(C)C(F)(F)F.CC(C)C(O)=CC(=O)C(C)(C)C(F)(F)F.CC(C)C(O)=CC(=O)C(C)(C)C(F)(F)F.CC(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CCCc1sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc2c1C.Cc1cc(C)c2c(C)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.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)-7-methyl-6-propylthieno[3,2-d]pyrimidine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;tetrakis(iridium);bis(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one);bis(7,7,7-trifluoro-5-hydroxy-2,6,6-trimethylhept-4-en-3-one)?

The InChIKey is AEZHGMSYTOTOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N.C29H28NS.C26H26N.C24H25N2S.4C10H15F3O2.4Ir/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;1-16-11-17(2)25-18(3)13-23(27-24(25)12-16)20-14-19-9-7-8-10-21(19)22(15-20)26(4,5)6;1-6-9-20-15(2)21-23(27-20)22(26-14-25-21)17-12-16-10-7-8-11-18(16)19(13-17)24(3,4)5;4*1-6(2)7(14)5-8(15)9(3,4)10(11,12)13;;;;/h8-11,16-17,19-20,23H,12-15H2,1-7H3;6-14,17-18H,15H2,1-5H3;7-13,15H,1-6H3;7-8,10-11,13-14H,6,9H2,1-5H3;2*5-6,15H,1-4H3;2*5-6,14H,1-4H3;;;;/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)-7-methyl-6-propylthieno[3,2-d]pyrimidine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;tetrakis(iridium);bis(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one);bis(7,7,7-trifluoro-5-hydroxy-2,6,6-trimethylhept-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)-7-methyl-6-propylthieno[3,2-d]pyrimidine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;tetrakis(iridium);bis(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one);bis(7,7,7-trifluoro-5-hydroxy-2,6,6-trimethylhept-4-en-3-one) has a molecular weight of 3263.09 g/mol, XLogP of 44.92, 21 rotatable bonds, 4 hydrogen bond donors, and 15 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)-7-methyl-6-propylthieno[3,2-d]pyrimidine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;tetrakis(iridium);bis(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one);bis(7,7,7-trifluoro-5-hydroxy-2,6,6-trimethylhept-4-en-3-one) is sourced from PubChem (CID 158410159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).