acetonitrile;bis(2,9-bis[4-(trifluoromethyl)phenyl]-1,10-phenanthroline);copper(1+);hexafluorophosphate

C54H31CuF18N5P — CID 139174394

IUPACacetonitrile;bis(2,9-bis[4-(trifluoromethyl)phenyl]-1,10-phenanthroline);copper(1+);hexafluorophosphate
SMILESCC#N.FC(F)(F)c1ccc(-c2ccc3ccc4ccc(-c5ccc(C(F)(F)F)cc5)nc4c3n2)cc1.FC(F)(F)c1ccc(-c2ccc3ccc4ccc(-c5ccc(C(F)(F)F)cc5)nc4c3n2)cc1.F[P-](F)(F)(F)(F)F.[Cu+]
InChIInChI=1S/2C26H14F6N2.C2H3N.Cu.F6P/c2*27-25(28,29)19-9-3-15(4-10-19)21-13-7-17-1-2-18-8-14-22(34-24(18)23(17)33-21)16-5-11-20(12-6-16)26(30,31)32;1-2-3;;1-7(2,3,4,5)6/h2*1-14H;1H3;;/q;;;+1;-1
InChIKeyFDRDFFIKBXGVKI-UHFFFAOYSA-N
MW1186.36 g/mol
LogP20.22
Rot. Bonds4

About acetonitrile;bis(2,9-bis[4-(trifluoromethyl)phenyl]-1,10-phenanthroline);copper(1+);hexafluorophosphate

acetonitrile;bis(2,9-bis[4-(trifluoromethyl)phenyl]-1,10-phenanthroline);copper(1+);hexafluorophosphate (PubChem CID 139174394) has the molecular formula C54H31CuF18N5P and a molecular weight of 1186.36 g/mol. Its IUPAC name is acetonitrile;bis(2,9-bis[4-(trifluoromethyl)phenyl]-1,10-phenanthroline);copper(1+);hexafluorophosphate.

Molecular Properties

Compound Nameacetonitrile;bis(2,9-bis[4-(trifluoromethyl)phenyl]-1,10-phenanthroline);copper(1+);hexafluorophosphate
PubChem CID139174394
Molecular FormulaC54H31CuF18N5P
Molecular Weight1186.36 g/mol
Exact Mass1185.13
IUPAC Nameacetonitrile;bis(2,9-bis[4-(trifluoromethyl)phenyl]-1,10-phenanthroline);copper(1+);hexafluorophosphate
SMILESCC#N.FC(F)(F)c1ccc(-c2ccc3ccc4ccc(-c5ccc(C(F)(F)F)cc5)nc4c3n2)cc1.FC(F)(F)c1ccc(-c2ccc3ccc4ccc(-c5ccc(C(F)(F)F)cc5)nc4c3n2)cc1.F[P-](F)(F)(F)(F)F.[Cu+]
InChIInChI=1S/2C26H14F6N2.C2H3N.Cu.F6P/c2*27-25(28,29)19-9-3-15(4-10-19)21-13-7-17-1-2-18-8-14-22(34-24(18)23(17)33-21)16-5-11-20(12-6-16)26(30,31)32;1-2-3;;1-7(2,3,4,5)6/h2*1-14H;1H3;;/q;;;+1;-1
InChIKeyFDRDFFIKBXGVKI-UHFFFAOYSA-N
XLogP20.22
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001186.36
LogP ≤ 520.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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
Copper-neocuproine complex
CID 65236
[4-Phenylneocuproine]2 Cu+
CID 461588
Bis(1,10-phenanthroline)platinum(II)
CID 162394466
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
Bis(2,9-dimethyl-1,10-phenanthroline);bis(palladium(2+));bis(trifluoromethanesulfonate);dihydroxide
CID 139104333
Tris(4,7-dimethyl-1,10-phenanthroline);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
CID 139118151
Bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);tetrafluoroborate
CID 139130760
Bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);hexafluorophosphate
CID 139130761

Frequently Asked Questions

What is the IUPAC name of acetonitrile;bis(2,9-bis[4-(trifluoromethyl)phenyl]-1,10-phenanthroline);copper(1+);hexafluorophosphate?
The IUPAC name of acetonitrile;bis(2,9-bis[4-(trifluoromethyl)phenyl]-1,10-phenanthroline);copper(1+);hexafluorophosphate (CID 139174394) is acetonitrile;bis(2,9-bis[4-(trifluoromethyl)phenyl]-1,10-phenanthroline);copper(1+);hexafluorophosphate.
What is the SMILES notation for acetonitrile;bis(2,9-bis[4-(trifluoromethyl)phenyl]-1,10-phenanthroline);copper(1+);hexafluorophosphate?
The canonical SMILES for acetonitrile;bis(2,9-bis[4-(trifluoromethyl)phenyl]-1,10-phenanthroline);copper(1+);hexafluorophosphate is CC#N.FC(F)(F)c1ccc(-c2ccc3ccc4ccc(-c5ccc(C(F)(F)F)cc5)nc4c3n2)cc1.FC(F)(F)c1ccc(-c2ccc3ccc4ccc(-c5ccc(C(F)(F)F)cc5)nc4c3n2)cc1.F[P-](F)(F)(F)(F)F.[Cu+].
What is the InChIKey of acetonitrile;bis(2,9-bis[4-(trifluoromethyl)phenyl]-1,10-phenanthroline);copper(1+);hexafluorophosphate?
The InChIKey is FDRDFFIKBXGVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H14F6N2.C2H3N.Cu.F6P/c2*27-25(28,29)19-9-3-15(4-10-19)21-13-7-17-1-2-18-8-14-22(34-24(18)23(17)33-21)16-5-11-20(12-6-16)26(30,31)32;1-2-3;;1-7(2,3,4,5)6/h2*1-14H;1H3;;/q;;;+1;-1.
What are the key properties of acetonitrile;bis(2,9-bis[4-(trifluoromethyl)phenyl]-1,10-phenanthroline);copper(1+);hexafluorophosphate?
acetonitrile;bis(2,9-bis[4-(trifluoromethyl)phenyl]-1,10-phenanthroline);copper(1+);hexafluorophosphate has a molecular weight of 1186.36 g/mol, XLogP of 20.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;bis(2,9-bis[4-(trifluoromethyl)phenyl]-1,10-phenanthroline);copper(1+);hexafluorophosphate is sourced from PubChem (CID 139174394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).