2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one

C40H47F3IrNO2- — CID 153484554

IUPAC2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
SMILESCC(C)/C(O)=C/C(=O)C(F)(F)F.Cc1cc(C)c2c(C3CCC(C)(C)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir]
InChIInChI=1S/C33H38N.C7H9F3O2.Ir/c1-21-16-22(2)31-27(23-12-14-33(6,7)15-13-23)20-29(34-30(31)17-21)25-18-24-10-8-9-11-26(24)28(19-25)32(3,4)5;1-4(2)5(11)3-6(12)7(8,9)10;/h8-11,16-17,19-20,23H,12-15H2,1-7H3;3-4,11H,1-2H3;/q-1;;/b;5-3-;
InChIKeyXFKHGNAJVUBVSY-FMFSYIAASA-N
MW823.03 g/mol
LogP11.67
Rot. Bonds4

About 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one (PubChem CID 153484554) has the molecular formula C40H47F3IrNO2- and a molecular weight of 823.03 g/mol. Its IUPAC name is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one.

Molecular Properties

Compound Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
PubChem CID153484554
Molecular FormulaC40H47F3IrNO2-
Molecular Weight823.03 g/mol
Exact Mass823.32
IUPAC Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
SMILESCC(C)/C(O)=C/C(=O)C(F)(F)F.Cc1cc(C)c2c(C3CCC(C)(C)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir]
InChIInChI=1S/C33H38N.C7H9F3O2.Ir/c1-21-16-22(2)31-27(23-12-14-33(6,7)15-13-23)20-29(34-30(31)17-21)25-18-24-10-8-9-11-26(24)28(19-25)32(3,4)5;1-4(2)5(11)3-6(12)7(8,9)10;/h8-11,16-17,19-20,23H,12-15H2,1-7H3;3-4,11H,1-2H3;/q-1;;/b;5-3-;
InChIKeyXFKHGNAJVUBVSY-FMFSYIAASA-N
XLogP11.67
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.03
LogP ≤ 511.67
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
CID 59522728
CID 59522728
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
3-[5-Ethyl-9-fluoro-3-(2-fluorophenyl)-5,6-dihydrobenzo[c]acridin-7-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 139798875

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one?
The IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one (CID 153484554) is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one.
What is the SMILES notation for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one?
The canonical SMILES for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one is CC(C)/C(O)=C/C(=O)C(F)(F)F.Cc1cc(C)c2c(C3CCC(C)(C)CC3)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)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one?
The InChIKey is XFKHGNAJVUBVSY-FMFSYIAASA-N. The full InChI is InChI=1S/C33H38N.C7H9F3O2.Ir/c1-21-16-22(2)31-27(23-12-14-33(6,7)15-13-23)20-29(34-30(31)17-21)25-18-24-10-8-9-11-26(24)28(19-25)32(3,4)5;1-4(2)5(11)3-6(12)7(8,9)10;/h8-11,16-17,19-20,23H,12-15H2,1-7H3;3-4,11H,1-2H3;/q-1;;/b;5-3-;.
What are the key properties of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one?
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one has a molecular weight of 823.03 g/mol, XLogP of 11.67, 4 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-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one is sourced from PubChem (CID 153484554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).