bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);trifluoromethanesulfonate

C29H12CuF15N4O3S — CID 139130763

IUPACbis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);trifluoromethanesulfonate
SMILESFC(F)(F)c1ccc2ccc3ccc(C(F)(F)F)nc3c2n1.FC(F)(F)c1ccc2ccc3ccc(C(F)(F)F)nc3c2n1.O=S(=O)([O-])C(F)(F)F.[Cu+]
InChIInChI=1S/2C14H6F6N2.CHF3O3S.Cu/c2*15-13(16,17)9-5-3-7-1-2-8-4-6-10(14(18,19)20)22-12(8)11(7)21-9;2-1(3,4)8(5,6)7;/h2*1-6H;(H,5,6,7);/q;;;+1/p-1
InChIKeyJGSYZYXPBXQPKD-UHFFFAOYSA-M
MW845.02 g/mol
LogP9.69
Rot. Bonds

About bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);trifluoromethanesulfonate

bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);trifluoromethanesulfonate (PubChem CID 139130763) has the molecular formula C29H12CuF15N4O3S and a molecular weight of 845.02 g/mol. Its IUPAC name is bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);trifluoromethanesulfonate
PubChem CID139130763
Molecular FormulaC29H12CuF15N4O3S
Molecular Weight845.02 g/mol
Exact Mass843.97
IUPAC Namebis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);trifluoromethanesulfonate
SMILESFC(F)(F)c1ccc2ccc3ccc(C(F)(F)F)nc3c2n1.FC(F)(F)c1ccc2ccc3ccc(C(F)(F)F)nc3c2n1.O=S(=O)([O-])C(F)(F)F.[Cu+]
InChIInChI=1S/2C14H6F6N2.CHF3O3S.Cu/c2*15-13(16,17)9-5-3-7-1-2-8-4-6-10(14(18,19)20)22-12(8)11(7)21-9;2-1(3,4)8(5,6)7;/h2*1-6H;(H,5,6,7);/q;;;+1/p-1
InChIKeyJGSYZYXPBXQPKD-UHFFFAOYSA-M
XLogP9.69
TPSA108.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.02
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

copper(I) bis(2,9-dimethyl-1,10-phenanthroline)
CID 167999
Copper-neocuproine complex
CID 65236
Silver;bis(1,10-phenanthroline);trifluoromethanesulfonate
CID 15843295
Bis(1,10-phenanthroline)platinum(II)
CID 162394466
Silver;2,9-dimethyl-1,10-phenanthroline;trifluoromethanesulfonate
CID 135085487
Bis(copper(1+));bis(1,10-phenanthroline);bis(trifluoromethaneselenolate)
CID 139041802
ZINC;bis(1,10-phenanthroline);bis(trifluoromethanesulfonate)
CID 139048112
Bis(1,10-phenanthroline)(dicyanamido)copper(II) trifluoromethanesulfonate
CID 139058873
3,6-Dimethyl-4,5-dihydro-3a,5a-diazapyrene ditriflate
CID 139070424
Tris(1,10-phenanthroline-kappa^2^N,N')iron(II) bis[bis(trifluoromethylsulfonyl)imide] monohydrate
CID 139087157
Bis(2,9-dimethyl-1,10-phenanthroline);bis(palladium(2+));bis(trifluoromethanesulfonate);diacetate
CID 139104332
Bis(2,9-dimethyl-1,10-phenanthroline);bis(palladium(2+));bis(trifluoromethanesulfonate);dihydroxide
CID 139104333

Frequently Asked Questions

What is the IUPAC name of bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);trifluoromethanesulfonate?
The IUPAC name of bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);trifluoromethanesulfonate (CID 139130763) is bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);trifluoromethanesulfonate.
What is the SMILES notation for bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);trifluoromethanesulfonate?
The canonical SMILES for bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);trifluoromethanesulfonate is FC(F)(F)c1ccc2ccc3ccc(C(F)(F)F)nc3c2n1.FC(F)(F)c1ccc2ccc3ccc(C(F)(F)F)nc3c2n1.O=S(=O)([O-])C(F)(F)F.[Cu+].
What is the InChIKey of bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);trifluoromethanesulfonate?
The InChIKey is JGSYZYXPBXQPKD-UHFFFAOYSA-M. The full InChI is InChI=1S/2C14H6F6N2.CHF3O3S.Cu/c2*15-13(16,17)9-5-3-7-1-2-8-4-6-10(14(18,19)20)22-12(8)11(7)21-9;2-1(3,4)8(5,6)7;/h2*1-6H;(H,5,6,7);/q;;;+1/p-1.
What are the key properties of bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);trifluoromethanesulfonate?
bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);trifluoromethanesulfonate has a molecular weight of 845.02 g/mol, XLogP of 9.69, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);trifluoromethanesulfonate is sourced from PubChem (CID 139130763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).