1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[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;3-ethyl-1,1,1,8,8,8-hexafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;tetrakis(iridium);tris(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one)

C140H156F18Ir4N4O8S-4 — CID 160825453

IUPAC1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[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;3-ethyl-1,1,1,8,8,8-hexafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;tetrakis(iridium);tris(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one)
SMILESCC(C)(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.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)C(O)=CC(=O)C(C)(C)C(F)(F)F.CCC(CC(F)(F)F)C(=O)C=C(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]
InChIInChI=1S/C30H30NS.C26H23F3N.C22H22N.C20H20N.C12H16F6O2.3C10H15F3O2.4Ir/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;1-16-12-17(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;3*1-6(2)7(14)5-8(15)9(3,4)10(11,12)13;;;;/h7-15,17H,18H2,1-6H3;5-13H,15H2,1-4H3;7-12,14,17H,3-6H2,1-2H3;5-10,12-13H,1-4H3;5,7,20H,4,6H2,1-3H3;3*5-6,14H,1-4H3;;;;/q4*-1;;;;;;;;
InChIKeyJOCDFIHHRHCEJC-UHFFFAOYSA-N
MW3165.71 g/mol
LogP42.26
Rot. Bonds23

About 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[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;3-ethyl-1,1,1,8,8,8-hexafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;tetrakis(iridium);tris(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one)

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[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;3-ethyl-1,1,1,8,8,8-hexafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;tetrakis(iridium);tris(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one) (PubChem CID 160825453) has the molecular formula C140H156F18Ir4N4O8S-4 and a molecular weight of 3165.71 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;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;3-ethyl-1,1,1,8,8,8-hexafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;tetrakis(iridium);tris(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one).

Molecular Properties

Compound Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[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;3-ethyl-1,1,1,8,8,8-hexafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;tetrakis(iridium);tris(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one)
PubChem CID160825453
Molecular FormulaC140H156F18Ir4N4O8S-4
Molecular Weight3165.71 g/mol
Exact Mass3166.99
IUPAC Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[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;3-ethyl-1,1,1,8,8,8-hexafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;tetrakis(iridium);tris(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one)
SMILESCC(C)(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.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)C(O)=CC(=O)C(C)(C)C(F)(F)F.CCC(CC(F)(F)F)C(=O)C=C(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]
InChIInChI=1S/C30H30NS.C26H23F3N.C22H22N.C20H20N.C12H16F6O2.3C10H15F3O2.4Ir/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;1-16-12-17(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;3*1-6(2)7(14)5-8(15)9(3,4)10(11,12)13;;;;/h7-15,17H,18H2,1-6H3;5-13H,15H2,1-4H3;7-12,14,17H,3-6H2,1-2H3;5-10,12-13H,1-4H3;5,7,20H,4,6H2,1-3H3;3*5-6,14H,1-4H3;;;;/q4*-1;;;;;;;;
InChIKeyJOCDFIHHRHCEJC-UHFFFAOYSA-N
XLogP42.26
TPSA200.76 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003165.71
LogP ≤ 542.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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'}

Analyze 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[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;3-ethyl-1,1,1,8,8,8-hexafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;tetrakis(iridium);tris(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one) with MolForge

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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;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;3-ethyl-1,1,1,8,8,8-hexafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;tetrakis(iridium);tris(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one)?
The IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[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;3-ethyl-1,1,1,8,8,8-hexafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;tetrakis(iridium);tris(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one) (CID 160825453) is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[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;3-ethyl-1,1,1,8,8,8-hexafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;tetrakis(iridium);tris(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one).
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;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;3-ethyl-1,1,1,8,8,8-hexafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;tetrakis(iridium);tris(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one)?
The canonical SMILES for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[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;3-ethyl-1,1,1,8,8,8-hexafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;tetrakis(iridium);tris(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one) is CC(C)(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.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)C(O)=CC(=O)C(C)(C)C(F)(F)F.CCC(CC(F)(F)F)C(=O)C=C(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].
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;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;3-ethyl-1,1,1,8,8,8-hexafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;tetrakis(iridium);tris(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one)?
The InChIKey is JOCDFIHHRHCEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30NS.C26H23F3N.C22H22N.C20H20N.C12H16F6O2.3C10H15F3O2.4Ir/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;1-16-12-17(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;3*1-6(2)7(14)5-8(15)9(3,4)10(11,12)13;;;;/h7-15,17H,18H2,1-6H3;5-13H,15H2,1-4H3;7-12,14,17H,3-6H2,1-2H3;5-10,12-13H,1-4H3;5,7,20H,4,6H2,1-3H3;3*5-6,14H,1-4H3;;;;/q4*-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;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;3-ethyl-1,1,1,8,8,8-hexafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;tetrakis(iridium);tris(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one)?
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[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;3-ethyl-1,1,1,8,8,8-hexafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;tetrakis(iridium);tris(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one) has a molecular weight of 3165.71 g/mol, XLogP of 42.26, 23 rotatable bonds, 4 hydrogen bond donors, and 13 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;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;3-ethyl-1,1,1,8,8,8-hexafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;tetrakis(iridium);tris(1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one) is sourced from PubChem (CID 160825453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).