1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)benzo[f]isoquinoline;6-ethyl-1,1,1,8,8,8-hexafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;6-ethyl-1,1,1-trifluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;tris(5-hydroxy-2,2,6-trimethylhept-4-en-3-one);pentakis(iridium)

C181H212F12Ir5N5O10S2-5 — CID 161306073

About 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)benzo[f]isoquinoline;6-ethyl-1,1,1,8,8,8-hexafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;6-ethyl-1,1,1-trifluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;tris(5-hydroxy-2,2,6-trimethylhept-4-en-3-one);pentakis(iridium)

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)benzo[f]isoquinoline;6-ethyl-1,1,1,8,8,8-hexafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;6-ethyl-1,1,1-trifluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;tris(5-hydroxy-2,2,6-trimethylhept-4-en-3-one);pentakis(iridium) (PubChem CID 161306073) has the molecular formula C181H212F12Ir5N5O10S2-5 and a molecular weight of 3870.91 g/mol. Its IUPAC name is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)benzo[f]isoquinoline;6-ethyl-1,1,1,8,8,8-hexafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;6-ethyl-1,1,1-trifluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;tris(5-hydroxy-2,2,6-trimethylhept-4-en-3-one);pentakis(iridium).

Molecular Properties

• Compound Name: 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)benzo[f]isoquinoline;6-ethyl-1,1,1,8,8,8-hexafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;6-ethyl-1,1,1-trifluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;tris(5-hydroxy-2,2,6-trimethylhept-4-en-3-one);pentakis(iridium)
• PubChem CID: 161306073
• Molecular Formula: C181H212F12Ir5N5O10S2-5
• Molecular Weight: 3870.91 g/mol
• Exact Mass: 3872.37
• IUPAC Name: 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)benzo[f]isoquinoline;6-ethyl-1,1,1,8,8,8-hexafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;6-ethyl-1,1,1-trifluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;tris(5-hydroxy-2,2,6-trimethylhept-4-en-3-one);pentakis(iridium)
• SMILES: CC(C)(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)C(O)=CC(=O)C(C)(C)C.CC(C)C(O)=CC(=O)C(C)(C)C.CC(C)C(O)=CC(=O)C(C)(C)C.CC(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CCC(CC(F)(F)F)C(O)=CC(=O)C(C)(C)C(F)(F)F.CCC(CC)C(O)=CC(=O)C(C)(C)C(F)(F)F.Cc1[c-]c(-c2nccc3c2ccc2c(CC(C)(C)C(F)(F)F)cccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C4CCCC4)ccc23)cc(C)c1.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C30H30NS.C29H28NS.C26H23F3N.C22H22N.C20H20N.C12H16F6O2.C12H19F3O2.3C10H18O2.5Ir/c1-29(2,3)18-20-11-9-13-23-24-14-15-31-26(28(24)32-27(20)23)21-16-19-10-7-8-12-22(19)25(17-21)30(4,5)6;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;1-16-12-17(2)14-19(13-16)24-23-9-8-20-18(15-25(3,4)26(27,28)29)6-5-7-21(20)22(23)10-11-30-24;1-15-11-16(2)13-20(12-15)22-21-8-7-18(17-5-3-4-6-17)14-19(21)9-10-23-22;1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;1-4-7(6-11(13,14)15)8(19)5-9(20)10(2,3)12(16,17)18;1-5-8(6-2)9(16)7-10(17)11(3,4)12(13,14)15;3*1-7(2)8(11)6-9(12)10(3,4)5;;;;;/h7-15,17H,18H2,1-6H3;6-14,17-18H,15H2,1-5H3;5-13H,15H2,1-4H3;7-12,14,17H,3-6H2,1-2H3;5-10,12-13H,1-4H3;5,7,19H,4,6H2,1-3H3;7-8,16H,5-6H2,1-4H3;3*6-7,11H,1-5H3;;;;;/q5*-1
• InChIKey: CRVMVPSUFPMUJB-UHFFFAOYSA-N
• XLogP: 53.22
• TPSA: 250.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3870.91
LogP ≤ 5	53.22
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)benzo[f]isoquinoline;6-ethyl-1,1,1,8,8,8-hexafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;6-ethyl-1,1,1-trifluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;tris(5-hydroxy-2,2,6-trimethylhept-4-en-3-one);pentakis(iridium)?

The IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)benzo[f]isoquinoline;6-ethyl-1,1,1,8,8,8-hexafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;6-ethyl-1,1,1-trifluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;tris(5-hydroxy-2,2,6-trimethylhept-4-en-3-one);pentakis(iridium) (CID 161306073) is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)benzo[f]isoquinoline;6-ethyl-1,1,1,8,8,8-hexafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;6-ethyl-1,1,1-trifluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;tris(5-hydroxy-2,2,6-trimethylhept-4-en-3-one);pentakis(iridium).

What is the SMILES notation for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)benzo[f]isoquinoline;6-ethyl-1,1,1,8,8,8-hexafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;6-ethyl-1,1,1-trifluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;tris(5-hydroxy-2,2,6-trimethylhept-4-en-3-one);pentakis(iridium)?

The canonical SMILES for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)benzo[f]isoquinoline;6-ethyl-1,1,1,8,8,8-hexafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;6-ethyl-1,1,1-trifluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;tris(5-hydroxy-2,2,6-trimethylhept-4-en-3-one);pentakis(iridium) is CC(C)(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)C(O)=CC(=O)C(C)(C)C.CC(C)C(O)=CC(=O)C(C)(C)C.CC(C)C(O)=CC(=O)C(C)(C)C.CC(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CCC(CC(F)(F)F)C(O)=CC(=O)C(C)(C)C(F)(F)F.CCC(CC)C(O)=CC(=O)C(C)(C)C(F)(F)F.Cc1[c-]c(-c2nccc3c2ccc2c(CC(C)(C)C(F)(F)F)cccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C4CCCC4)ccc23)cc(C)c1.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)benzo[f]isoquinoline;6-ethyl-1,1,1,8,8,8-hexafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;6-ethyl-1,1,1-trifluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;tris(5-hydroxy-2,2,6-trimethylhept-4-en-3-one);pentakis(iridium)?

The InChIKey is CRVMVPSUFPMUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30NS.C29H28NS.C26H23F3N.C22H22N.C20H20N.C12H16F6O2.C12H19F3O2.3C10H18O2.5Ir/c1-29(2,3)18-20-11-9-13-23-24-14-15-31-26(28(24)32-27(20)23)21-16-19-10-7-8-12-22(19)25(17-21)30(4,5)6;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;1-16-12-17(2)14-19(13-16)24-23-9-8-20-18(15-25(3,4)26(27,28)29)6-5-7-21(20)22(23)10-11-30-24;1-15-11-16(2)13-20(12-15)22-21-8-7-18(17-5-3-4-6-17)14-19(21)9-10-23-22;1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;1-4-7(6-11(13,14)15)8(19)5-9(20)10(2,3)12(16,17)18;1-5-8(6-2)9(16)7-10(17)11(3,4)12(13,14)15;3*1-7(2)8(11)6-9(12)10(3,4)5;;;;;/h7-15,17H,18H2,1-6H3;6-14,17-18H,15H2,1-5H3;5-13H,15H2,1-4H3;7-12,14,17H,3-6H2,1-2H3;5-10,12-13H,1-4H3;5,7,19H,4,6H2,1-3H3;7-8,16H,5-6H2,1-4H3;3*6-7,11H,1-5H3;;;;;/q5*-1;;;;;;;;;;.

What are the key properties of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)benzo[f]isoquinoline;6-ethyl-1,1,1,8,8,8-hexafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;6-ethyl-1,1,1-trifluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;tris(5-hydroxy-2,2,6-trimethylhept-4-en-3-one);pentakis(iridium)?

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)benzo[f]isoquinoline;6-ethyl-1,1,1,8,8,8-hexafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;6-ethyl-1,1,1-trifluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;tris(5-hydroxy-2,2,6-trimethylhept-4-en-3-one);pentakis(iridium) has a molecular weight of 3870.91 g/mol, XLogP of 53.22, 28 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)benzo[f]isoquinoline;6-ethyl-1,1,1,8,8,8-hexafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;6-ethyl-1,1,1-trifluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;tris(5-hydroxy-2,2,6-trimethylhept-4-en-3-one);pentakis(iridium) is sourced from PubChem (CID 161306073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).