4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one

C47H61F3IrNO2- — CID 154599286

IUPAC4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one
SMILESCC(C)CC(=O)/C=C(\O)C(F)(F)F.Cc1cc(C)c2c(C3CCC(CC(C)C)(CC(C)C)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir]
InChIInChI=1S/C39H50N.C8H11F3O2.Ir/c1-25(2)23-39(24-26(3)4)16-14-29(15-17-39)33-22-35(40-36-19-27(5)18-28(6)37(33)36)31-20-30-12-10-11-13-32(30)34(21-31)38(7,8)9;1-5(2)3-6(12)4-7(13)8(9,10)11;/h10-13,18-19,21-22,25-26,29H,14-17,23-24H2,1-9H3;4-5,13H,3H2,1-2H3;/q-1;;/b;7-4-;
InChIKeyJZHCVGHDAOVQDA-XTXOHDESSA-N
MW921.22 g/mol
LogP14.11
Rot. Bonds9

About 4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one

4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one (PubChem CID 154599286) has the molecular formula C47H61F3IrNO2- and a molecular weight of 921.22 g/mol. Its IUPAC name is 4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one.

Molecular Properties

Compound Name4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one
PubChem CID154599286
Molecular FormulaC47H61F3IrNO2-
Molecular Weight921.22 g/mol
Exact Mass921.43
IUPAC Name4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one
SMILESCC(C)CC(=O)/C=C(\O)C(F)(F)F.Cc1cc(C)c2c(C3CCC(CC(C)C)(CC(C)C)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir]
InChIInChI=1S/C39H50N.C8H11F3O2.Ir/c1-25(2)23-39(24-26(3)4)16-14-29(15-17-39)33-22-35(40-36-19-27(5)18-28(6)37(33)36)31-20-30-12-10-11-13-32(30)34(21-31)38(7,8)9;1-5(2)3-6(12)4-7(13)8(9,10)11;/h10-13,18-19,21-22,25-26,29H,14-17,23-24H2,1-9H3;4-5,13H,3H2,1-2H3;/q-1;;/b;7-4-;
InChIKeyJZHCVGHDAOVQDA-XTXOHDESSA-N
XLogP14.11
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.22
LogP ≤ 514.11
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 4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one with MolForge

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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-[9,9-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
ethane;methanamine;1-methyl-4-(4-methylheptan-4-yl)benzene;(Z)-4-methyl-3-[(E)-2-[8-methyl-2-(trifluoromethyl)quinolin-5-yl]prop-1-enyl]hex-3-en-2-one
CID 143146853

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one?
The IUPAC name of 4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one (CID 154599286) is 4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one.
What is the SMILES notation for 4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one?
The canonical SMILES for 4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one is CC(C)CC(=O)/C=C(\O)C(F)(F)F.Cc1cc(C)c2c(C3CCC(CC(C)C)(CC(C)C)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir].
What is the InChIKey of 4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one?
The InChIKey is JZHCVGHDAOVQDA-XTXOHDESSA-N. The full InChI is InChI=1S/C39H50N.C8H11F3O2.Ir/c1-25(2)23-39(24-26(3)4)16-14-29(15-17-39)33-22-35(40-36-19-27(5)18-28(6)37(33)36)31-20-30-12-10-11-13-32(30)34(21-31)38(7,8)9;1-5(2)3-6(12)4-7(13)8(9,10)11;/h10-13,18-19,21-22,25-26,29H,14-17,23-24H2,1-9H3;4-5,13H,3H2,1-2H3;/q-1;;/b;7-4-;.
What are the key properties of 4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one?
4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one has a molecular weight of 921.22 g/mol, XLogP of 14.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;iridium;(Z)-1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one is sourced from PubChem (CID 154599286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).