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

C40H48F3IrN4O2S2- — CID 156665233

IUPAC5-[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
SMILESCC(C)(C)c1cc(-c2cc(-c3nc4sc(CC(C)(C)C(F)(F)F)nc4s3)ncn2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C27H24F3N4S2.C13H24O2.Ir/c1-25(2,3)18-11-16(10-15-8-6-7-9-17(15)18)19-12-20(32-14-31-19)22-34-24-23(36-22)33-21(35-24)13-26(4,5)27(28,29)30;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-9,11-12,14H,13H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyJUQCZSNJCWQJGE-DZTQYQPZSA-N
MW930.19 g/mol
LogP12.13
Rot. Bonds11

About 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

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 (PubChem CID 156665233) has the molecular formula C40H48F3IrN4O2S2- and a molecular weight of 930.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID156665233
Molecular FormulaC40H48F3IrN4O2S2-
Molecular Weight930.19 g/mol
Exact Mass930.28
IUPAC Name5-[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
SMILESCC(C)(C)c1cc(-c2cc(-c3nc4sc(CC(C)(C)C(F)(F)F)nc4s3)ncn2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C27H24F3N4S2.C13H24O2.Ir/c1-25(2,3)18-11-16(10-15-8-6-7-9-17(15)18)19-12-20(32-14-31-19)22-34-24-23(36-22)33-21(35-24)13-26(4,5)27(28,29)30;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-9,11-12,14H,13H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyJUQCZSNJCWQJGE-DZTQYQPZSA-N
XLogP12.13
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.19
LogP ≤ 512.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methyl-7-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153484547
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153484561
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153484621
2-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665228
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665392
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
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665425
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665438
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(iridium)
CID 160650324
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;methane
CID 160741975
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-yl-6-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-5-yl]thieno[3,2-d]pyrimidine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one
CID 164703220
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171600903

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(-c2cc(-c3nc4sc(CC(C)(C)C(F)(F)F)nc4s3)ncn2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of 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?
The InChIKey is JUQCZSNJCWQJGE-DZTQYQPZSA-N. The full InChI is InChI=1S/C27H24F3N4S2.C13H24O2.Ir/c1-25(2,3)18-11-16(10-15-8-6-7-9-17(15)18)19-12-20(32-14-31-19)22-34-24-23(36-22)33-21(35-24)13-26(4,5)27(28,29)30;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-9,11-12,14H,13H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 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?
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 has a molecular weight of 930.19 g/mol, XLogP of 12.13, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156665233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).