copper(1+);2,9-ditert-butyl-1,10-phenanthroline;trifluoromethanesulfonate

C21H24CuF3N2O3S — CID 139128749

IUPACcopper(1+);2,9-ditert-butyl-1,10-phenanthroline;trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc2ccc3ccc(C(C)(C)C)nc3c2n1.O=S(=O)([O-])C(F)(F)F.[Cu+]
InChIInChI=1S/C20H24N2.CHF3O3S.Cu/c1-19(2,3)15-11-9-13-7-8-14-10-12-16(20(4,5)6)22-18(14)17(13)21-15;2-1(3,4)8(5,6)7;/h7-12H,1-6H3;(H,5,6,7);/q;;+1/p-1
InChIKeyVKZOFQRYOZQIJR-UHFFFAOYSA-M
MW505.04 g/mol
LogP5.43
Rot. Bonds

About copper(1+);2,9-ditert-butyl-1,10-phenanthroline;trifluoromethanesulfonate

copper(1+);2,9-ditert-butyl-1,10-phenanthroline;trifluoromethanesulfonate (PubChem CID 139128749) has the molecular formula C21H24CuF3N2O3S and a molecular weight of 505.04 g/mol. Its IUPAC name is copper(1+);2,9-ditert-butyl-1,10-phenanthroline;trifluoromethanesulfonate.

Molecular Properties

Compound Namecopper(1+);2,9-ditert-butyl-1,10-phenanthroline;trifluoromethanesulfonate
PubChem CID139128749
Molecular FormulaC21H24CuF3N2O3S
Molecular Weight505.04 g/mol
Exact Mass504.08
IUPAC Namecopper(1+);2,9-ditert-butyl-1,10-phenanthroline;trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc2ccc3ccc(C(C)(C)C)nc3c2n1.O=S(=O)([O-])C(F)(F)F.[Cu+]
InChIInChI=1S/C20H24N2.CHF3O3S.Cu/c1-19(2,3)15-11-9-13-7-8-14-10-12-16(20(4,5)6)22-18(14)17(13)21-15;2-1(3,4)8(5,6)7;/h7-12H,1-6H3;(H,5,6,7);/q;;+1/p-1
InChIKeyVKZOFQRYOZQIJR-UHFFFAOYSA-M
XLogP5.43
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.04
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2,9-Dimethyl-1,10-phenanthroline
CID 65237
2,9-Dimethyl-1,10-phenanthroline hydrate
CID 16211234
5,10-Dimethylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
CID 10786910
1,2,3,6,8-pentamethyl-1H-pyrrolo[3,2-h]quinoline
CID 1504464
5-Methyl-10-propylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
CID 10574333
10-Ethyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
CID 10597676
5-Methyl-10-prop-2-enylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
CID 10598308
10-Butyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
CID 10836750
2,9-Diethyl-1,10-phenanthroline
CID 354074
CID 140913198
CID 140913198
(2,9-Dimethyl-1,10-phenanthroline)(thiophenolato)copper(I)
CID 3083160
2,9-Bis(trifluoromethyl)-1,10-phenanthroline
CID 10425866

Frequently Asked Questions

What is the IUPAC name of copper(1+);2,9-ditert-butyl-1,10-phenanthroline;trifluoromethanesulfonate?
The IUPAC name of copper(1+);2,9-ditert-butyl-1,10-phenanthroline;trifluoromethanesulfonate (CID 139128749) is copper(1+);2,9-ditert-butyl-1,10-phenanthroline;trifluoromethanesulfonate.
What is the SMILES notation for copper(1+);2,9-ditert-butyl-1,10-phenanthroline;trifluoromethanesulfonate?
The canonical SMILES for copper(1+);2,9-ditert-butyl-1,10-phenanthroline;trifluoromethanesulfonate is CC(C)(C)c1ccc2ccc3ccc(C(C)(C)C)nc3c2n1.O=S(=O)([O-])C(F)(F)F.[Cu+].
What is the InChIKey of copper(1+);2,9-ditert-butyl-1,10-phenanthroline;trifluoromethanesulfonate?
The InChIKey is VKZOFQRYOZQIJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24N2.CHF3O3S.Cu/c1-19(2,3)15-11-9-13-7-8-14-10-12-16(20(4,5)6)22-18(14)17(13)21-15;2-1(3,4)8(5,6)7;/h7-12H,1-6H3;(H,5,6,7);/q;;+1/p-1.
What are the key properties of copper(1+);2,9-ditert-butyl-1,10-phenanthroline;trifluoromethanesulfonate?
copper(1+);2,9-ditert-butyl-1,10-phenanthroline;trifluoromethanesulfonate has a molecular weight of 505.04 g/mol, XLogP of 5.43, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);2,9-ditert-butyl-1,10-phenanthroline;trifluoromethanesulfonate is sourced from PubChem (CID 139128749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).