2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(3,3,3-trifluoropropyl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C41H51F3IrNO2- — CID 153484622

IUPAC2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(3,3,3-trifluoropropyl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c2c(CCC(F)(F)F)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir]
InChIInChI=1S/C28H27F3N.C13H24O2.Ir/c1-17-12-18(2)26-20(10-11-28(29,30)31)16-24(32-25(26)13-17)21-14-19-8-6-7-9-22(19)23(15-21)27(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-9,12-13,15-16H,10-11H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyHAHXCGFWTYKLML-DZTQYQPZSA-N
MW839.07 g/mol
LogP12.13
Rot. Bonds10

About 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(3,3,3-trifluoropropyl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(3,3,3-trifluoropropyl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 153484622) has the molecular formula C41H51F3IrNO2- and a molecular weight of 839.07 g/mol. Its IUPAC name is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(3,3,3-trifluoropropyl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(3,3,3-trifluoropropyl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID153484622
Molecular FormulaC41H51F3IrNO2-
Molecular Weight839.07 g/mol
Exact Mass839.35
IUPAC Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(3,3,3-trifluoropropyl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c2c(CCC(F)(F)F)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir]
InChIInChI=1S/C28H27F3N.C13H24O2.Ir/c1-17-12-18(2)26-20(10-11-28(29,30)31)16-24(32-25(26)13-17)21-14-19-8-6-7-9-22(19)23(15-21)27(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-9,12-13,15-16H,10-11H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyHAHXCGFWTYKLML-DZTQYQPZSA-N
XLogP12.13
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.07
LogP ≤ 512.13
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'}

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Related Compounds

(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
[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
CID 59859365
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
CID 59859399

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(3,3,3-trifluoropropyl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(3,3,3-trifluoropropyl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 153484622) is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(3,3,3-trifluoropropyl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(3,3,3-trifluoropropyl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(3,3,3-trifluoropropyl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c2c(CCC(F)(F)F)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir].
What is the InChIKey of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(3,3,3-trifluoropropyl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is HAHXCGFWTYKLML-DZTQYQPZSA-N. The full InChI is InChI=1S/C28H27F3N.C13H24O2.Ir/c1-17-12-18(2)26-20(10-11-28(29,30)31)16-24(32-25(26)13-17)21-14-19-8-6-7-9-22(19)23(15-21)27(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-9,12-13,15-16H,10-11H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(3,3,3-trifluoropropyl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(3,3,3-trifluoropropyl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 839.07 g/mol, XLogP of 12.13, 10 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)-5,7-dimethyl-4-(3,3,3-trifluoropropyl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 153484622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).