7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C42H50F3IrN2O2S2- — CID 156665378

IUPAC7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2nccc3c(-c4nc(CC(C)(C)C(F)(F)F)cs4)csc23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C29H26F3N2S2.C13H24O2.Ir/c1-27(2,3)23-13-18(12-17-8-6-7-9-20(17)23)24-25-21(10-11-33-24)22(16-35-25)26-34-19(15-36-26)14-28(4,5)29(30,31)32;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,13,15-16H,14H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyZIRPEJRFRPAMNC-DZTQYQPZSA-N
MW928.22 g/mol
LogP13.34
Rot. Bonds11

About 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-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-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 156665378) has the molecular formula C42H50F3IrN2O2S2- and a molecular weight of 928.22 g/mol. Its IUPAC name is 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-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-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID156665378
Molecular FormulaC42H50F3IrN2O2S2-
Molecular Weight928.22 g/mol
Exact Mass928.29
IUPAC Name7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2nccc3c(-c4nc(CC(C)(C)C(F)(F)F)cs4)csc23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C29H26F3N2S2.C13H24O2.Ir/c1-27(2,3)23-13-18(12-17-8-6-7-9-20(17)23)24-25-21(10-11-33-24)22(16-35-25)26-34-19(15-36-26)14-28(4,5)29(30,31)32;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,13,15-16H,14H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyZIRPEJRFRPAMNC-DZTQYQPZSA-N
XLogP13.34
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.22
LogP ≤ 513.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-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)-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
(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)-7-(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 154599460
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;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 154599488

Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-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-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 156665378) is 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-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-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-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-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2nccc3c(-c4nc(CC(C)(C)C(F)(F)F)cs4)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-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is ZIRPEJRFRPAMNC-DZTQYQPZSA-N. The full InChI is InChI=1S/C29H26F3N2S2.C13H24O2.Ir/c1-27(2,3)23-13-18(12-17-8-6-7-9-20(17)23)24-25-21(10-11-33-24)22(16-35-25)26-34-19(15-36-26)14-28(4,5)29(30,31)32;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,13,15-16H,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-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-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-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 928.22 g/mol, XLogP of 13.34, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 156665378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).