5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium

C44H58F3IrN2O2S- — CID 156665252

IUPAC5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2cc(-c3cnc(CC(C)(C)C(F)(F)F)s3)ccn2)[c-]c2ccccc12.CC(C)C(C(=O)/C=C(\O)C(C(C)C)C(C)C)C(C)C.[Ir]
InChIInChI=1S/C27H26F3N2S.C17H32O2.Ir/c1-25(2,3)21-13-19(12-17-8-6-7-9-20(17)21)22-14-18(10-11-31-22)23-16-32-24(33-23)15-26(4,5)27(28,29)30;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;/h6-11,13-14,16H,15H2,1-5H3;9-13,16-18H,1-8H3;/q-1;;/b;14-9-;
InChIKeyZXGVFVUUVKHOQV-XQKBYGRFSA-N
MW928.24 g/mol
LogP13.11
Rot. Bonds11

About 5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium

5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium (PubChem CID 156665252) has the molecular formula C44H58F3IrN2O2S- and a molecular weight of 928.24 g/mol. Its IUPAC name is 5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium.

Molecular Properties

Compound Name5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
PubChem CID156665252
Molecular FormulaC44H58F3IrN2O2S-
Molecular Weight928.24 g/mol
Exact Mass928.38
IUPAC Name5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2cc(-c3cnc(CC(C)(C)C(F)(F)F)s3)ccn2)[c-]c2ccccc12.CC(C)C(C(=O)/C=C(\O)C(C(C)C)C(C)C)C(C)C.[Ir]
InChIInChI=1S/C27H26F3N2S.C17H32O2.Ir/c1-25(2,3)21-13-19(12-17-8-6-7-9-20(17)21)22-14-18(10-11-31-22)23-16-32-24(33-23)15-26(4,5)27(28,29)30;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;/h6-11,13-14,16H,15H2,1-5H3;9-13,16-18H,1-8H3;/q-1;;/b;14-9-;
InChIKeyZXGVFVUUVKHOQV-XQKBYGRFSA-N
XLogP13.11
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.24
LogP ≤ 513.11
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'}

Analyze 5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium with MolForge

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Related Compounds

4-(1-benzothiophen-2-yl)-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164729402
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]phenyl]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665514
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)pyridazine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 164729307
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3-difluoropropyl)-8-methyl-[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 176623308
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[6-(2-methylpropyl)-1-benzothiophen-2-yl]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171741958
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[5-(1-deuterio-4,4-dimethylcyclohexyl)-2-pyridinyl]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 166501416
4-(1-benzofuran-2-yl)-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164729408
5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(2-methylpropyl)thieno[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171742086
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
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[6-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176786504
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(4-phenylphenyl)thieno[2,3-c]pyridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;bis(7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-(4-phenylphenyl)thieno[2,3-c]pyridine);7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine;tetrakis(6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one);pentakis(iridium)
CID 163724710
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(2-methylpropyl)-[1]benzoselenolo[2,3-c]pyridine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 167427659

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?
The IUPAC name of 5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium (CID 156665252) is 5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium.
What is the SMILES notation for 5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?
The canonical SMILES for 5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium is CC(C)(C)c1cc(-c2cc(-c3cnc(CC(C)(C)C(F)(F)F)s3)ccn2)[c-]c2ccccc12.CC(C)C(C(=O)/C=C(\O)C(C(C)C)C(C)C)C(C)C.[Ir].
What is the InChIKey of 5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?
The InChIKey is ZXGVFVUUVKHOQV-XQKBYGRFSA-N. The full InChI is InChI=1S/C27H26F3N2S.C17H32O2.Ir/c1-25(2,3)21-13-19(12-17-8-6-7-9-20(17)21)22-14-18(10-11-31-22)23-16-32-24(33-23)15-26(4,5)27(28,29)30;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;/h6-11,13-14,16H,15H2,1-5H3;9-13,16-18H,1-8H3;/q-1;;/b;14-9-;.
What are the key properties of 5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?
5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium has a molecular weight of 928.24 g/mol, XLogP of 13.11, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium is sourced from PubChem (CID 156665252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).