1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one

C40H45F3IrNO2S- — CID 156621942

IUPAC1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one
SMILESCC(C)C/C(O)=C/C(=O)C(C)(C)C(F)(F)F.CC(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir]
InChIInChI=1S/C29H28NS.C11H17F3O2.Ir/c1-18(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;1-7(2)5-8(15)6-9(16)10(3,4)11(12,13)14;/h6-14,17-18H,15H2,1-5H3;6-7,15H,5H2,1-4H3;/q-1;;/b;8-6-;
InChIKeyZHAPQSSAVDUIQG-QBUDOIDPSA-N
MW853.08 g/mol
LogP12.20
Rot. Bonds7

About 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one (PubChem CID 156621942) has the molecular formula C40H45F3IrNO2S- and a molecular weight of 853.08 g/mol. Its IUPAC name is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one.

Molecular Properties

Compound Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one
PubChem CID156621942
Molecular FormulaC40H45F3IrNO2S-
Molecular Weight853.08 g/mol
Exact Mass853.28
IUPAC Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one
SMILESCC(C)C/C(O)=C/C(=O)C(C)(C)C(F)(F)F.CC(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir]
InChIInChI=1S/C29H28NS.C11H17F3O2.Ir/c1-18(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;1-7(2)5-8(15)6-9(16)10(3,4)11(12,13)14;/h6-14,17-18H,15H2,1-5H3;6-7,15H,5H2,1-4H3;/q-1;;/b;8-6-;
InChIKeyZHAPQSSAVDUIQG-QBUDOIDPSA-N
XLogP12.20
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.08
LogP ≤ 512.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

8-(1-cyclopentylethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589533
4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589548
4-(3,5-dimethylbenzene-6-id-1-yl)-8-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589552
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 154599294
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599309
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 154599315
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599328
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 154599341
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]-[1]benzothiolo[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one
CID 154599386
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 154599414
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-methyl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 154599418
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 154599427

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one?
The IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one (CID 156621942) is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one.
What is the SMILES notation for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one?
The canonical SMILES for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one is CC(C)C/C(O)=C/C(=O)C(C)(C)C(F)(F)F.CC(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir].
What is the InChIKey of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one?
The InChIKey is ZHAPQSSAVDUIQG-QBUDOIDPSA-N. The full InChI is InChI=1S/C29H28NS.C11H17F3O2.Ir/c1-18(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;1-7(2)5-8(15)6-9(16)10(3,4)11(12,13)14;/h6-14,17-18H,15H2,1-5H3;6-7,15H,5H2,1-4H3;/q-1;;/b;8-6-;.
What are the key properties of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one?
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one has a molecular weight of 853.08 g/mol, XLogP of 12.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one is sourced from PubChem (CID 156621942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).