2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one

C32H33F3IrNO2- — CID 153484537

IUPAC2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
SMILESCC(C)C(=O)/C=C(\O)C(F)(F)F.Cc1cccc2nc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)cc(C)c12.[Ir]
InChIInChI=1S/C25H24N.C7H9F3O2.Ir/c1-16-9-8-12-22-24(16)17(2)13-23(26-22)19-14-18-10-6-7-11-20(18)21(15-19)25(3,4)5;1-4(2)5(11)3-6(12)7(8,9)10;/h6-13,15H,1-5H3;3-4,12H,1-2H3;/q-1;;/b;6-3-;
InChIKeyLYOXCBNHNZKEKO-BIADBTJSSA-N
MW712.83 g/mol
LogP8.98
Rot. Bonds3

About 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one (PubChem CID 153484537) has the molecular formula C32H33F3IrNO2- and a molecular weight of 712.83 g/mol. Its IUPAC name is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one.

Molecular Properties

Compound Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
PubChem CID153484537
Molecular FormulaC32H33F3IrNO2-
Molecular Weight712.83 g/mol
Exact Mass713.21
IUPAC Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
SMILESCC(C)C(=O)/C=C(\O)C(F)(F)F.Cc1cccc2nc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)cc(C)c12.[Ir]
InChIInChI=1S/C25H24N.C7H9F3O2.Ir/c1-16-9-8-12-22-24(16)17(2)13-23(26-22)19-14-18-10-6-7-11-20(18)21(15-19)25(3,4)5;1-4(2)5(11)3-6(12)7(8,9)10;/h6-13,15H,1-5H3;3-4,12H,1-2H3;/q-1;;/b;6-3-;
InChIKeyLYOXCBNHNZKEKO-BIADBTJSSA-N
XLogP8.98
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.83
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;trimethyl-[2-(3-methylbenzene-6-id-1-yl)quinolin-6-yl]silane
CID 57661223
[2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]quinolin-6-yl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57661226
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 57739179
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
CID 57739186
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 57739237
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 57739261
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]quinoline
CID 57944228
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 58162361
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline
CID 59288700
2-[9-(1,1,2,2,3,3,3-heptafluoropropyl)-9-phenyl-3H-fluoren-3-id-2-yl]quinoline;4-hydroxypentan-2-one;iridium
CID 59859350
4-hydroxypentan-2-one;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
CID 59859354
2-[9,9-dimethyl-7-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 59859358

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?
The IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one (CID 153484537) is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one.
What is the SMILES notation for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?
The canonical SMILES for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one is CC(C)C(=O)/C=C(\O)C(F)(F)F.Cc1cccc2nc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)cc(C)c12.[Ir].
What is the InChIKey of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?
The InChIKey is LYOXCBNHNZKEKO-BIADBTJSSA-N. The full InChI is InChI=1S/C25H24N.C7H9F3O2.Ir/c1-16-9-8-12-22-24(16)17(2)13-23(26-22)19-14-18-10-6-7-11-20(18)21(15-19)25(3,4)5;1-4(2)5(11)3-6(12)7(8,9)10;/h6-13,15H,1-5H3;3-4,12H,1-2H3;/q-1;;/b;6-3-;.
What are the key properties of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one has a molecular weight of 712.83 g/mol, XLogP of 8.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one is sourced from PubChem (CID 153484537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).