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

C44H52F3IrN2O2S- — CID 156665226

IUPAC2-[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
SMILESCC(C)(C)c1cc(-c2nccc3cc(-c4nc(CC(C)(C)C(F)(F)F)cs4)ccc23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C31H28F3N2S.C13H24O2.Ir/c1-29(2,3)26-16-22(15-19-8-6-7-9-24(19)26)27-25-11-10-21(14-20(25)12-13-35-27)28-36-23(18-37-28)17-30(4,5)31(32,33)34;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-14,16,18H,17H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyKGVWSRLYYIJRHA-DZTQYQPZSA-N
MW922.19 g/mol
LogP13.27
Rot. Bonds11

About 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

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 (PubChem CID 156665226) has the molecular formula C44H52F3IrN2O2S- and a molecular weight of 922.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID156665226
Molecular FormulaC44H52F3IrN2O2S-
Molecular Weight922.19 g/mol
Exact Mass922.33
IUPAC Name2-[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
SMILESCC(C)(C)c1cc(-c2nccc3cc(-c4nc(CC(C)(C)C(F)(F)F)cs4)ccc23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C31H28F3N2S.C13H24O2.Ir/c1-29(2,3)26-16-22(15-19-8-6-7-9-24(19)26)27-25-11-10-21(14-20(25)12-13-35-27)28-36-23(18-37-28)17-30(4,5)31(32,33)34;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-14,16,18H,17H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyKGVWSRLYYIJRHA-DZTQYQPZSA-N
XLogP13.27
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.19
LogP ≤ 513.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium
CID 153474937
4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 153474943
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-[[1-(trifluoromethyl)cyclopentyl]methyl]isoquinoline;iridium
CID 153484602
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium
CID 154589437
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-9-(trifluoromethyl)benzo[f]isoquinoline;iridium
CID 154589444
4-(3,5-dimethylbenzene-6-id-1-yl)-9-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589467
8-(1-cyclopentylethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589533
4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589548
4-(3,5-dimethylbenzene-6-id-1-yl)-8-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589552
4-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589557
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(-c2nccc3cc(-c4nc(CC(C)(C)C(F)(F)F)cs4)ccc23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of 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?
The InChIKey is KGVWSRLYYIJRHA-DZTQYQPZSA-N. The full InChI is InChI=1S/C31H28F3N2S.C13H24O2.Ir/c1-29(2,3)26-16-22(15-19-8-6-7-9-24(19)26)27-25-11-10-21(14-20(25)12-13-35-27)28-36-23(18-37-28)17-30(4,5)31(32,33)34;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-14,16,18H,17H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 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?
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 has a molecular weight of 922.19 g/mol, XLogP of 13.27, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156665226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).