2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one

C38H45F3IrNO2- — CID 153484626

IUPAC2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one
SMILESCC(C)C/C(O)=C/C(=O)C(F)(F)F.Cc1cc(C)c2c(CC(C)(C)C)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir]
InChIInChI=1S/C30H34N.C8H11F3O2.Ir/c1-19-13-20(2)28-23(18-29(3,4)5)17-26(31-27(28)14-19)22-15-21-11-9-10-12-24(21)25(16-22)30(6,7)8;1-5(2)3-6(12)4-7(13)8(9,10)11;/h9-14,16-17H,18H2,1-8H3;4-5,12H,3H2,1-2H3;/q-1;;/b;6-4-;
InChIKeyVNWGQYRMEDJNBZ-GONQOWGMSA-N
MW796.99 g/mol
LogP10.96
Rot. Bonds5

About 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one (PubChem CID 153484626) has the molecular formula C38H45F3IrNO2- and a molecular weight of 796.99 g/mol. Its IUPAC name is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one.

Molecular Properties

Compound Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one
PubChem CID153484626
Molecular FormulaC38H45F3IrNO2-
Molecular Weight796.99 g/mol
Exact Mass797.30
IUPAC Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one
SMILESCC(C)C/C(O)=C/C(=O)C(F)(F)F.Cc1cc(C)c2c(CC(C)(C)C)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir]
InChIInChI=1S/C30H34N.C8H11F3O2.Ir/c1-19-13-20(2)28-23(18-29(3,4)5)17-26(31-27(28)14-19)22-15-21-11-9-10-12-24(21)25(16-22)30(6,7)8;1-5(2)3-6(12)4-7(13)8(9,10)11;/h9-14,16-17H,18H2,1-8H3;4-5,12H,3H2,1-2H3;/q-1;;/b;6-4-;
InChIKeyVNWGQYRMEDJNBZ-GONQOWGMSA-N
XLogP10.96
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.99
LogP ≤ 510.96
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-(2,2-dimethylpropyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one?
The IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one (CID 153484626) is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one.
What is the SMILES notation for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one?
The canonical SMILES for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one is CC(C)C/C(O)=C/C(=O)C(F)(F)F.Cc1cc(C)c2c(CC(C)(C)C)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-(2,2-dimethylpropyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one?
The InChIKey is VNWGQYRMEDJNBZ-GONQOWGMSA-N. The full InChI is InChI=1S/C30H34N.C8H11F3O2.Ir/c1-19-13-20(2)28-23(18-29(3,4)5)17-26(31-27(28)14-19)22-15-21-11-9-10-12-24(21)25(16-22)30(6,7)8;1-5(2)3-6(12)4-7(13)8(9,10)11;/h9-14,16-17H,18H2,1-8H3;4-5,12H,3H2,1-2H3;/q-1;;/b;6-4-;.
What are the key properties of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one?
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one has a molecular weight of 796.99 g/mol, XLogP of 10.96, 5 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-(2,2-dimethylpropyl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one is sourced from PubChem (CID 153484626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).