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

C43H49F3IrN3O2S3- — CID 156665425

IUPAC7-(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
SMILESCC(C)(C)c1cc(-c2nccc3c(-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/C30H25F3N3S3.C13H24O2.Ir/c1-28(2,3)21-13-17(12-16-8-6-7-9-18(16)21)23-24-19(10-11-34-23)20(15-37-24)25-36-27-26(39-25)35-22(38-27)14-29(4,5)30(31,32)33;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,13,15H,14H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyAGQGTZVKDFRXEJ-DZTQYQPZSA-N
MW985.30 g/mol
LogP13.95
Rot. Bonds11

About 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

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 (PubChem CID 156665425) has the molecular formula C43H49F3IrN3O2S3- and a molecular weight of 985.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID156665425
Molecular FormulaC43H49F3IrN3O2S3-
Molecular Weight985.30 g/mol
Exact Mass985.26
IUPAC Name7-(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
SMILESCC(C)(C)c1cc(-c2nccc3c(-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/C30H25F3N3S3.C13H24O2.Ir/c1-28(2,3)21-13-17(12-16-8-6-7-9-18(16)21)23-24-19(10-11-34-23)20(15-37-24)25-36-27-26(39-25)35-22(38-27)14-29(4,5)30(31,32)33;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,13,15H,14H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyAGQGTZVKDFRXEJ-DZTQYQPZSA-N
XLogP13.95
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.30
LogP ≤ 513.95
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'}

Analyze 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 with MolForge

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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;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
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(3,3,3-trifluoropropyl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 156665152
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(3,3,3-trifluoropropyl)thieno[2,3-c]pyridine;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 156665165
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(3,3,3-trifluoropropyl)thieno[2,3-c]pyridine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 156665197
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(-c2nccc3c(-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 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?
The InChIKey is AGQGTZVKDFRXEJ-DZTQYQPZSA-N. The full InChI is InChI=1S/C30H25F3N3S3.C13H24O2.Ir/c1-28(2,3)21-13-17(12-16-8-6-7-9-18(16)21)23-24-19(10-11-34-23)20(15-37-24)25-36-27-26(39-25)35-22(38-27)14-29(4,5)30(31,32)33;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,13,15H,14H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 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?
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 has a molecular weight of 985.30 g/mol, XLogP of 13.95, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156665425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).