zinc;bis(1,10-phenanthroline);bis(trifluoromethanesulfonate)

C26H16F6N4O6S2Zn — CID 139048112

IUPACzinc;bis(1,10-phenanthroline);bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2CHF3O3S.Zn/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*2-1(3,4)8(5,6)7;/h2*1-8H;2*(H,5,6,7);/q;;;;+2/p-2
InChIKeyJIODIKJRVLVDIC-UHFFFAOYSA-L
MW723.95 g/mol
LogP5.67
Rot. Bonds

About zinc;bis(1,10-phenanthroline);bis(trifluoromethanesulfonate)

zinc;bis(1,10-phenanthroline);bis(trifluoromethanesulfonate) (PubChem CID 139048112) has the molecular formula C26H16F6N4O6S2Zn and a molecular weight of 723.95 g/mol. Its IUPAC name is zinc;bis(1,10-phenanthroline);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namezinc;bis(1,10-phenanthroline);bis(trifluoromethanesulfonate)
PubChem CID139048112
Molecular FormulaC26H16F6N4O6S2Zn
Molecular Weight723.95 g/mol
Exact Mass721.97
IUPAC Namezinc;bis(1,10-phenanthroline);bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2CHF3O3S.Zn/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*2-1(3,4)8(5,6)7;/h2*1-8H;2*(H,5,6,7);/q;;;;+2/p-2
InChIKeyJIODIKJRVLVDIC-UHFFFAOYSA-L
XLogP5.67
TPSA165.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.95
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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(1,10-phenanthroline)palladium(II) Bis(hexafluorophosphate)
CID 46192367
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
5,20-bis[(E)-2-(1H-indol-3-yl)vinyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonate
CID 176457055
12,13-dimethyl-7-[(E)-2-(1-methylindol-3-yl)vinyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20(25),21,23-undecaene;trifluoromethanesulfonate
CID 176457164
12,13-dimethyl-7,18-bis[(E)-2-(1-methylindol-2-yl)vinyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonate
CID 176457216
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

Frequently Asked Questions

What is the IUPAC name of zinc;bis(1,10-phenanthroline);bis(trifluoromethanesulfonate)?
The IUPAC name of zinc;bis(1,10-phenanthroline);bis(trifluoromethanesulfonate) (CID 139048112) is zinc;bis(1,10-phenanthroline);bis(trifluoromethanesulfonate).
What is the SMILES notation for zinc;bis(1,10-phenanthroline);bis(trifluoromethanesulfonate)?
The canonical SMILES for zinc;bis(1,10-phenanthroline);bis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of zinc;bis(1,10-phenanthroline);bis(trifluoromethanesulfonate)?
The InChIKey is JIODIKJRVLVDIC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H8N2.2CHF3O3S.Zn/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*2-1(3,4)8(5,6)7;/h2*1-8H;2*(H,5,6,7);/q;;;;+2/p-2.
What are the key properties of zinc;bis(1,10-phenanthroline);bis(trifluoromethanesulfonate)?
zinc;bis(1,10-phenanthroline);bis(trifluoromethanesulfonate) has a molecular weight of 723.95 g/mol, XLogP of 5.67, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(1,10-phenanthroline);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139048112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).