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

C42H48F3IrN4O2S3- — CID 156665392

IUPAC4-(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
SMILESCC(C)(C)c1cc(-c2ncnc3c(-c4nc5sc(CC(C)(C)C(F)(F)F)nc5s4)csc23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C29H24F3N4S3.C13H24O2.Ir/c1-27(2,3)19-11-16(10-15-8-6-7-9-17(15)19)21-23-22(34-14-33-21)18(13-37-23)24-36-26-25(39-24)35-20(38-26)12-28(4,5)29(30,31)32;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-9,11,13-14H,12H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCMGVZKWWZHDQNR-DZTQYQPZSA-N
MW986.28 g/mol
LogP13.34
Rot. Bonds11

About 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

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 (PubChem CID 156665392) has the molecular formula C42H48F3IrN4O2S3- and a molecular weight of 986.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID156665392
Molecular FormulaC42H48F3IrN4O2S3-
Molecular Weight986.28 g/mol
Exact Mass986.25
IUPAC Name4-(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
SMILESCC(C)(C)c1cc(-c2ncnc3c(-c4nc5sc(CC(C)(C)C(F)(F)F)nc5s4)csc23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C29H24F3N4S3.C13H24O2.Ir/c1-27(2,3)19-11-16(10-15-8-6-7-9-17(15)19)21-23-22(34-14-33-21)18(13-37-23)24-36-26-25(39-24)35-20(38-26)12-28(4,5)29(30,31)32;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-9,11,13-14H,12H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCMGVZKWWZHDQNR-DZTQYQPZSA-N
XLogP13.34
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.28
LogP ≤ 513.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze 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 with MolForge

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Related Compounds

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;iridium
CID 153428525
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;iridium;(Z)-1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one
CID 153428529
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
CID 153428584
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methyl-7-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
CID 153484539
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;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhept-3-en-2-one
CID 153484563
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153484595
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
CID 153484608
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methyl-7-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
CID 153484615
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
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one
CID 156621967

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(-c2ncnc3c(-c4nc5sc(CC(C)(C)C(F)(F)F)nc5s4)csc23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of 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?
The InChIKey is CMGVZKWWZHDQNR-DZTQYQPZSA-N. The full InChI is InChI=1S/C29H24F3N4S3.C13H24O2.Ir/c1-27(2,3)19-11-16(10-15-8-6-7-9-17(15)19)21-23-22(34-14-33-21)18(13-37-23)24-36-26-25(39-24)35-20(38-26)12-28(4,5)29(30,31)32;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-9,11,13-14H,12H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 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?
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 has a molecular weight of 986.28 g/mol, XLogP of 13.34, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156665392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).