copper;cyanoiminomethylideneazanide;bis(1,10-phenanthroline);trifluoromethanesulfonate

C27H16CuF3N7O3S — CID 139058873

IUPACcopper;cyanoiminomethylideneazanide;bis(1,10-phenanthroline);trifluoromethanesulfonate
SMILESN#CN=C=[N-].O=S(=O)([O-])C(F)(F)F.[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.C2N3.CHF3O3S.Cu/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3-1-5-2-4;2-1(3,4)8(5,6)7;/h2*1-8H;;(H,5,6,7);/q;;-1;;+2/p-1
InChIKeyUJGPEQDJLIPPBO-UHFFFAOYSA-M
MW639.08 g/mol
LogP5.83
Rot. Bonds

About copper;cyanoiminomethylideneazanide;bis(1,10-phenanthroline);trifluoromethanesulfonate

copper;cyanoiminomethylideneazanide;bis(1,10-phenanthroline);trifluoromethanesulfonate (PubChem CID 139058873) has the molecular formula C27H16CuF3N7O3S and a molecular weight of 639.08 g/mol. Its IUPAC name is copper;cyanoiminomethylideneazanide;bis(1,10-phenanthroline);trifluoromethanesulfonate.

Molecular Properties

Compound Namecopper;cyanoiminomethylideneazanide;bis(1,10-phenanthroline);trifluoromethanesulfonate
PubChem CID139058873
Molecular FormulaC27H16CuF3N7O3S
Molecular Weight639.08 g/mol
Exact Mass638.03
IUPAC Namecopper;cyanoiminomethylideneazanide;bis(1,10-phenanthroline);trifluoromethanesulfonate
SMILESN#CN=C=[N-].O=S(=O)([O-])C(F)(F)F.[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.C2N3.CHF3O3S.Cu/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3-1-5-2-4;2-1(3,4)8(5,6)7;/h2*1-8H;;(H,5,6,7);/q;;-1;;+2/p-1
InChIKeyUJGPEQDJLIPPBO-UHFFFAOYSA-M
XLogP5.83
TPSA167.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.08
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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

1,10-Phenanthroline ferrous sulfate
CID 84567
Bis(1,10-phenanthroline)copper(2+)
CID 146186
Bis(cyano-C)bis(1,10-phenanthroline-N1,N10)iron
CID 167165
CID 140913198
CID 140913198
Dibromo-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannane;1,10-phenanthroline
CID 5200160
Bis(1,10-phenanthroline)copper(1+) ion
CID 65256
Silver;bis(1,10-phenanthroline);trifluoromethanesulfonate
CID 15843295
Cu(II)(phen-cyclam)
CID 467378
2,6-Dipyridin-2-ylpyridine;1,10-phenanthroline;ruthenium(2+)
CID 5289316
Bis(1,10-phenanthroline)platinum(II)
CID 162394466
Tris(1,10-phenanthroline)ruthenium(2+)
CID 9548754
Tris(4,7-diphenyl-1,10-phenanthroline)ruthenium(2+)
CID 11980300

Frequently Asked Questions

What is the IUPAC name of copper;cyanoiminomethylideneazanide;bis(1,10-phenanthroline);trifluoromethanesulfonate?
The IUPAC name of copper;cyanoiminomethylideneazanide;bis(1,10-phenanthroline);trifluoromethanesulfonate (CID 139058873) is copper;cyanoiminomethylideneazanide;bis(1,10-phenanthroline);trifluoromethanesulfonate.
What is the SMILES notation for copper;cyanoiminomethylideneazanide;bis(1,10-phenanthroline);trifluoromethanesulfonate?
The canonical SMILES for copper;cyanoiminomethylideneazanide;bis(1,10-phenanthroline);trifluoromethanesulfonate is N#CN=C=[N-].O=S(=O)([O-])C(F)(F)F.[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of copper;cyanoiminomethylideneazanide;bis(1,10-phenanthroline);trifluoromethanesulfonate?
The InChIKey is UJGPEQDJLIPPBO-UHFFFAOYSA-M. The full InChI is InChI=1S/2C12H8N2.C2N3.CHF3O3S.Cu/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3-1-5-2-4;2-1(3,4)8(5,6)7;/h2*1-8H;;(H,5,6,7);/q;;-1;;+2/p-1.
What are the key properties of copper;cyanoiminomethylideneazanide;bis(1,10-phenanthroline);trifluoromethanesulfonate?
copper;cyanoiminomethylideneazanide;bis(1,10-phenanthroline);trifluoromethanesulfonate has a molecular weight of 639.08 g/mol, XLogP of 5.83, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for copper;cyanoiminomethylideneazanide;bis(1,10-phenanthroline);trifluoromethanesulfonate is sourced from PubChem (CID 139058873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).