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

C45H55F3IrNO2- — CID 154599491

IUPAC2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-cyclohexylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one
SMILESCC(C)(C)C(=O)/C=C(\O)C(F)(F)F.Cc1cc(C)c2c(C3CCC(C4CCCCC4)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir]
InChIInChI=1S/C37H44N.C8H11F3O2.Ir/c1-24-19-25(2)36-32(28-17-15-27(16-18-28)26-11-7-6-8-12-26)23-34(38-35(36)20-24)30-21-29-13-9-10-14-31(29)33(22-30)37(3,4)5;1-7(2,3)5(12)4-6(13)8(9,10)11;/h9-10,13-14,19-20,22-23,26-28H,6-8,11-12,15-18H2,1-5H3;4,13H,1-3H3;/q-1;;/b;6-4-;
InChIKeyAWTYZURNZUWUNT-GONQOWGMSA-N
MW891.15 g/mol
LogP13.23
Rot. Bonds4

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

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-cyclohexylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one (PubChem CID 154599491) has the molecular formula C45H55F3IrNO2- and a molecular weight of 891.15 g/mol. Its IUPAC name is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-cyclohexylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one.

Molecular Properties

Compound Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-cyclohexylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one
PubChem CID154599491
Molecular FormulaC45H55F3IrNO2-
Molecular Weight891.15 g/mol
Exact Mass891.38
IUPAC Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-cyclohexylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one
SMILESCC(C)(C)C(=O)/C=C(\O)C(F)(F)F.Cc1cc(C)c2c(C3CCC(C4CCCCC4)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir]
InChIInChI=1S/C37H44N.C8H11F3O2.Ir/c1-24-19-25(2)36-32(28-17-15-27(16-18-28)26-11-7-6-8-12-26)23-34(38-35(36)20-24)30-21-29-13-9-10-14-31(29)33(22-30)37(3,4)5;1-7(2,3)5(12)4-6(13)8(9,10)11;/h9-10,13-14,19-20,22-23,26-28H,6-8,11-12,15-18H2,1-5H3;4,13H,1-3H3;/q-1;;/b;6-4-;
InChIKeyAWTYZURNZUWUNT-GONQOWGMSA-N
XLogP13.23
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.15
LogP ≤ 513.23
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-(4-cyclohexylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one with MolForge

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Related Compounds

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-cyclohexylcyclohexyl)-5,7-dimethylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 154599443
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(2,2,4,4-tetramethylspiro[5.5]undecan-9-yl)quinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one
CID 154599500
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;(Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;iridium
CID 154599397
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 154599509
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;(Z)-7-hydroxy-2,2,4,4,8,8,10,10-octamethylundec-6-en-5-one;iridium
CID 166026587
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153484590
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 154599429
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 154599320
tetrakis(4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium)
CID 159732997
[3-(4-cyclopentyl-5,7-dimethylquinolin-2-yl)-4H-naphthalen-4-id-1-yl]methyl-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170932188
4-butan-2-yl-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 166026665
tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
CID 161135382

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-cyclohexylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one?
The IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-cyclohexylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one (CID 154599491) is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-cyclohexylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one.
What is the SMILES notation for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-cyclohexylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one?
The canonical SMILES for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-cyclohexylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one is CC(C)(C)C(=O)/C=C(\O)C(F)(F)F.Cc1cc(C)c2c(C3CCC(C4CCCCC4)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-cyclohexylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one?
The InChIKey is AWTYZURNZUWUNT-GONQOWGMSA-N. The full InChI is InChI=1S/C37H44N.C8H11F3O2.Ir/c1-24-19-25(2)36-32(28-17-15-27(16-18-28)26-11-7-6-8-12-26)23-34(38-35(36)20-24)30-21-29-13-9-10-14-31(29)33(22-30)37(3,4)5;1-7(2,3)5(12)4-6(13)8(9,10)11;/h9-10,13-14,19-20,22-23,26-28H,6-8,11-12,15-18H2,1-5H3;4,13H,1-3H3;/q-1;;/b;6-4-;.
What are the key properties of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-cyclohexylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one?
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-cyclohexylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one has a molecular weight of 891.15 g/mol, XLogP of 13.23, 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-cyclohexylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one is sourced from PubChem (CID 154599491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).