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

C28H12BCuF16N4 — CID 139130760

IUPACbis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);tetrafluoroborate
SMILESFC(F)(F)c1ccc2ccc3ccc(C(F)(F)F)nc3c2n1.FC(F)(F)c1ccc2ccc3ccc(C(F)(F)F)nc3c2n1.F[B-](F)(F)F.[Cu+]
InChIInChI=1S/2C14H6F6N2.BF4.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)5;/h2*1-6H;;/q;;-1;+1
InChIKeyRAGUVNFAONLHDI-UHFFFAOYSA-N
MW782.76 g/mol
LogP10.94
Rot. Bonds

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

bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);tetrafluoroborate (PubChem CID 139130760) has the molecular formula C28H12BCuF16N4 and a molecular weight of 782.76 g/mol. Its IUPAC name is bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);tetrafluoroborate.

Molecular Properties

Compound Namebis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);tetrafluoroborate
PubChem CID139130760
Molecular FormulaC28H12BCuF16N4
Molecular Weight782.76 g/mol
Exact Mass782.02
IUPAC Namebis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);tetrafluoroborate
SMILESFC(F)(F)c1ccc2ccc3ccc(C(F)(F)F)nc3c2n1.FC(F)(F)c1ccc2ccc3ccc(C(F)(F)F)nc3c2n1.F[B-](F)(F)F.[Cu+]
InChIInChI=1S/2C14H6F6N2.BF4.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)5;/h2*1-6H;;/q;;-1;+1
InChIKeyRAGUVNFAONLHDI-UHFFFAOYSA-N
XLogP10.94
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.76
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

copper(I) bis(2,9-dimethyl-1,10-phenanthroline)
CID 167999
Copper(1+), bis(2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-N1,N10)-
CID 461589
Neocuproine hemihydrate
CID 67652146
CID 140913198
CID 140913198
Copper-neocuproine complex
CID 65236
2,9-Bis(trifluoromethyl)-1,10-phenanthroline
CID 10425866
[2,3,4,7,8,9-Me6Phenan]2 Cu+
CID 461586
[4-Phenylneocuproine]2 Cu+
CID 461588
Bis(1,10-phenanthroline)platinum(II)
CID 162394466
6-[4-(Trifluoromethyl)phenyl]indolo[1,2-a]quinoxaline
CID 56925609
4,7-Bis(3,5-bis(trifluoromethyl)phenyl)-2,9-dimethyl-1,10-phenanthroline
CID 132595321
Bis(copper(1+));bis(1,10-phenanthroline);bis(trifluoromethaneselenolate)
CID 139041802

Frequently Asked Questions

What is the IUPAC name of bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);tetrafluoroborate?
The IUPAC name of bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);tetrafluoroborate (CID 139130760) is bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);tetrafluoroborate.
What is the SMILES notation for bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);tetrafluoroborate?
The canonical SMILES for bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);tetrafluoroborate is FC(F)(F)c1ccc2ccc3ccc(C(F)(F)F)nc3c2n1.FC(F)(F)c1ccc2ccc3ccc(C(F)(F)F)nc3c2n1.F[B-](F)(F)F.[Cu+].
What is the InChIKey of bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);tetrafluoroborate?
The InChIKey is RAGUVNFAONLHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H6F6N2.BF4.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)5;/h2*1-6H;;/q;;-1;+1.
What are the key properties of bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);tetrafluoroborate?
bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);tetrafluoroborate has a molecular weight of 782.76 g/mol, XLogP of 10.94, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);tetrafluoroborate is sourced from PubChem (CID 139130760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).