2-(3,4-dimethylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane;4-[2-(3,4-dimethylphenyl)-1,1,2,2-tetrafluoroethyl]-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene;methane;2-methylpropane;oxocopper

C47H71BCuF4IO3- — CID 161137743

IUPAC2-(3,4-dimethylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane;4-[2-(3,4-dimethylphenyl)-1,1,2,2-tetrafluoroethyl]-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene;methane;2-methylpropane;oxocopper
SMILESC.C.C.C.C[C-](C)C.Cc1ccc(B2OCC(C)(C)CO2)cc1C.Cc1ccc(C(F)(F)C(F)(F)c2ccc(C)c(C)c2)cc1C.Cc1ccc(I)cc1C.O=[Cu]
InChIInChI=1S/C18H18F4.C13H19BO2.C8H9I.C4H9.4CH4.Cu.O/c1-11-5-7-15(9-13(11)3)17(19,20)18(21,22)16-8-6-12(2)14(4)10-16;1-10-5-6-12(7-11(10)2)14-15-8-13(3,4)9-16-14;1-6-3-4-8(9)5-7(6)2;1-4(2)3;;;;;;/h5-10H,1-4H3;5-7H,8-9H2,1-4H3;3-5H,1-2H3;1-3H3;4*1H4;;/q;;;-1;;;;;;
InChIKeyZTBBEQKILOJYLZ-UHFFFAOYSA-N
MW961.34 g/mol
LogP14.83
Rot. Bonds4

About 2-(3,4-dimethylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane;4-[2-(3,4-dimethylphenyl)-1,1,2,2-tetrafluoroethyl]-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene;methane;2-methylpropane;oxocopper

2-(3,4-dimethylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane;4-[2-(3,4-dimethylphenyl)-1,1,2,2-tetrafluoroethyl]-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene;methane;2-methylpropane;oxocopper (PubChem CID 161137743) has the molecular formula C47H71BCuF4IO3- and a molecular weight of 961.34 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane;4-[2-(3,4-dimethylphenyl)-1,1,2,2-tetrafluoroethyl]-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene;methane;2-methylpropane;oxocopper.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane;4-[2-(3,4-dimethylphenyl)-1,1,2,2-tetrafluoroethyl]-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene;methane;2-methylpropane;oxocopper
PubChem CID161137743
Molecular FormulaC47H71BCuF4IO3-
Molecular Weight961.34 g/mol
Exact Mass960.38
IUPAC Name2-(3,4-dimethylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane;4-[2-(3,4-dimethylphenyl)-1,1,2,2-tetrafluoroethyl]-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene;methane;2-methylpropane;oxocopper
SMILESC.C.C.C.C[C-](C)C.Cc1ccc(B2OCC(C)(C)CO2)cc1C.Cc1ccc(C(F)(F)C(F)(F)c2ccc(C)c(C)c2)cc1C.Cc1ccc(I)cc1C.O=[Cu]
InChIInChI=1S/C18H18F4.C13H19BO2.C8H9I.C4H9.4CH4.Cu.O/c1-11-5-7-15(9-13(11)3)17(19,20)18(21,22)16-8-6-12(2)14(4)10-16;1-10-5-6-12(7-11(10)2)14-15-8-13(3,4)9-16-14;1-6-3-4-8(9)5-7(6)2;1-4(2)3;;;;;;/h5-10H,1-4H3;5-7H,8-9H2,1-4H3;3-5H,1-2H3;1-3H3;4*1H4;;/q;;;-1;;;;;;
InChIKeyZTBBEQKILOJYLZ-UHFFFAOYSA-N
XLogP14.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.34
LogP ≤ 514.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane;4-[2-(3,4-dimethylphenyl)-1,1,2,2-tetrafluoroethyl]-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene;methane;2-methylpropane;oxocopper?
The IUPAC name of 2-(3,4-dimethylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane;4-[2-(3,4-dimethylphenyl)-1,1,2,2-tetrafluoroethyl]-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene;methane;2-methylpropane;oxocopper (CID 161137743) is 2-(3,4-dimethylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane;4-[2-(3,4-dimethylphenyl)-1,1,2,2-tetrafluoroethyl]-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene;methane;2-methylpropane;oxocopper.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane;4-[2-(3,4-dimethylphenyl)-1,1,2,2-tetrafluoroethyl]-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene;methane;2-methylpropane;oxocopper?
The canonical SMILES for 2-(3,4-dimethylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane;4-[2-(3,4-dimethylphenyl)-1,1,2,2-tetrafluoroethyl]-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene;methane;2-methylpropane;oxocopper is C.C.C.C.C[C-](C)C.Cc1ccc(B2OCC(C)(C)CO2)cc1C.Cc1ccc(C(F)(F)C(F)(F)c2ccc(C)c(C)c2)cc1C.Cc1ccc(I)cc1C.O=[Cu].
What is the InChIKey of 2-(3,4-dimethylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane;4-[2-(3,4-dimethylphenyl)-1,1,2,2-tetrafluoroethyl]-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene;methane;2-methylpropane;oxocopper?
The InChIKey is ZTBBEQKILOJYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4.C13H19BO2.C8H9I.C4H9.4CH4.Cu.O/c1-11-5-7-15(9-13(11)3)17(19,20)18(21,22)16-8-6-12(2)14(4)10-16;1-10-5-6-12(7-11(10)2)14-15-8-13(3,4)9-16-14;1-6-3-4-8(9)5-7(6)2;1-4(2)3;;;;;;/h5-10H,1-4H3;5-7H,8-9H2,1-4H3;3-5H,1-2H3;1-3H3;4*1H4;;/q;;;-1;;;;;;.
What are the key properties of 2-(3,4-dimethylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane;4-[2-(3,4-dimethylphenyl)-1,1,2,2-tetrafluoroethyl]-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene;methane;2-methylpropane;oxocopper?
2-(3,4-dimethylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane;4-[2-(3,4-dimethylphenyl)-1,1,2,2-tetrafluoroethyl]-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene;methane;2-methylpropane;oxocopper has a molecular weight of 961.34 g/mol, XLogP of 14.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane;4-[2-(3,4-dimethylphenyl)-1,1,2,2-tetrafluoroethyl]-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene;methane;2-methylpropane;oxocopper is sourced from PubChem (CID 161137743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).