5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C45H51F3IrN3O2S2- — CID 156665423

IUPAC5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2nccc3cc(-c4nc5sc(CC(C)(C)C(F)(F)F)nc5s4)ccc23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C32H27F3N3S2.C13H24O2.Ir/c1-30(2,3)24-16-21(15-18-8-6-7-9-22(18)24)26-23-11-10-20(14-19(23)12-13-36-26)27-38-29-28(40-27)37-25(39-29)17-31(4,5)32(33,34)35;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-14,16H,17H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyHFWSMRCPJVULBH-DZTQYQPZSA-N
MW979.27 g/mol
LogP13.88
Rot. Bonds11

About 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 156665423) has the molecular formula C45H51F3IrN3O2S2- and a molecular weight of 979.27 g/mol. Its IUPAC name is 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID156665423
Molecular FormulaC45H51F3IrN3O2S2-
Molecular Weight979.27 g/mol
Exact Mass979.30
IUPAC Name5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2nccc3cc(-c4nc5sc(CC(C)(C)C(F)(F)F)nc5s4)ccc23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C32H27F3N3S2.C13H24O2.Ir/c1-30(2,3)24-16-21(15-18-8-6-7-9-22(18)24)26-23-11-10-20(14-19(23)12-13-36-26)27-38-29-28(40-27)37-25(39-29)17-31(4,5)32(33,34)35;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-14,16H,17H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyHFWSMRCPJVULBH-DZTQYQPZSA-N
XLogP13.88
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.27
LogP ≤ 513.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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)-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-(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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 154599447
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-6-ethyl-1,1,1-trifluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;iridium
CID 156621933
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
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-trimethyl-6-propan-2-yloct-4-en-3-one
CID 156621963
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(3,3,3-trifluoropropyl)thieno[2,3-f]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 156665181
2-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665226
5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665233

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 156665423) is 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2nccc3cc(-c4nc5sc(CC(C)(C)C(F)(F)F)nc5s4)ccc23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is HFWSMRCPJVULBH-DZTQYQPZSA-N. The full InChI is InChI=1S/C32H27F3N3S2.C13H24O2.Ir/c1-30(2,3)24-16-21(15-18-8-6-7-9-22(18)24)26-23-11-10-20(14-19(23)12-13-36-26)27-38-29-28(40-27)37-25(39-29)17-31(4,5)32(33,34)35;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-14,16H,17H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 979.27 g/mol, XLogP of 13.88, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 156665423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).