heptakis(acetonitrile);bis(2-[1,1-bis[4-(trifluoromethyl)-2-pyridinyl]ethyl]-6-pyridin-2-ylpyridine);bis(cobalt(2+));tetrakis(trifluoromethanesulfonate)

C66H53Co2F24N15O12S4 — CID 139042186

IUPACheptakis(acetonitrile);bis(2-[1,1-bis[4-(trifluoromethyl)-2-pyridinyl]ethyl]-6-pyridin-2-ylpyridine);bis(cobalt(2+));tetrakis(trifluoromethanesulfonate)
SMILESCC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC(c1cc(C(F)(F)F)ccn1)(c1cc(C(F)(F)F)ccn1)c1cccc(-c2ccccn2)n1.CC(c1cc(C(F)(F)F)ccn1)(c1cc(C(F)(F)F)ccn1)c1cccc(-c2ccccn2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Co+2].[Co+2]
InChIInChI=1S/2C24H16F6N4.7C2H3N.4CHF3O3S.2Co/c2*1-22(20-13-15(8-11-32-20)23(25,26)27,21-14-16(9-12-33-21)24(28,29)30)19-7-4-6-18(34-19)17-5-2-3-10-31-17;7*1-2-3;4*2-1(3,4)8(5,6)7;;/h2*2-14H,1H3;7*1H3;4*(H,5,6,7);;/q;;;;;;;;;;;;;2*+2/p-4
InChIKeyNZMBNJDRKGKEFK-UHFFFAOYSA-J
MW1950.33 g/mol
LogP16.56
Rot. Bonds8

About heptakis(acetonitrile);bis(2-[1,1-bis[4-(trifluoromethyl)-2-pyridinyl]ethyl]-6-pyridin-2-ylpyridine);bis(cobalt(2+));tetrakis(trifluoromethanesulfonate)

heptakis(acetonitrile);bis(2-[1,1-bis[4-(trifluoromethyl)-2-pyridinyl]ethyl]-6-pyridin-2-ylpyridine);bis(cobalt(2+));tetrakis(trifluoromethanesulfonate) (PubChem CID 139042186) has the molecular formula C66H53Co2F24N15O12S4 and a molecular weight of 1950.33 g/mol. Its IUPAC name is heptakis(acetonitrile);bis(2-[1,1-bis[4-(trifluoromethyl)-2-pyridinyl]ethyl]-6-pyridin-2-ylpyridine);bis(cobalt(2+));tetrakis(trifluoromethanesulfonate).

Molecular Properties

Compound Nameheptakis(acetonitrile);bis(2-[1,1-bis[4-(trifluoromethyl)-2-pyridinyl]ethyl]-6-pyridin-2-ylpyridine);bis(cobalt(2+));tetrakis(trifluoromethanesulfonate)
PubChem CID139042186
Molecular FormulaC66H53Co2F24N15O12S4
Molecular Weight1950.33 g/mol
Exact Mass1949.12
IUPAC Nameheptakis(acetonitrile);bis(2-[1,1-bis[4-(trifluoromethyl)-2-pyridinyl]ethyl]-6-pyridin-2-ylpyridine);bis(cobalt(2+));tetrakis(trifluoromethanesulfonate)
SMILESCC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC(c1cc(C(F)(F)F)ccn1)(c1cc(C(F)(F)F)ccn1)c1cccc(-c2ccccn2)n1.CC(c1cc(C(F)(F)F)ccn1)(c1cc(C(F)(F)F)ccn1)c1cccc(-c2ccccn2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Co+2].[Co+2]
InChIInChI=1S/2C24H16F6N4.7C2H3N.4CHF3O3S.2Co/c2*1-22(20-13-15(8-11-32-20)23(25,26)27,21-14-16(9-12-33-21)24(28,29)30)19-7-4-6-18(34-19)17-5-2-3-10-31-17;7*1-2-3;4*2-1(3,4)8(5,6)7;;/h2*2-14H,1H3;7*1H3;4*(H,5,6,7);;/q;;;;;;;;;;;;;2*+2/p-4
InChIKeyNZMBNJDRKGKEFK-UHFFFAOYSA-J
XLogP16.56
TPSA498.45 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds8
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001950.33
LogP ≤ 516.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

tris-(2,2'-bipyridine)cobalt(III)tri(bis(trifluoromethane)sulfonimide)
CID 168434989
tris-(2,2'-bipyridine)cobalt(II)di(bis(trifluoromethane)sulfonimide)
CID 170898766
[Co(bpyPY2Me)(MeCN)(OTf)](OTf)
CID 139042184
Acetonitrile;cobalt(2+);2-(1,1-dipyridin-2-ylethyl)-6-(pyridin-2-ylmethyl)pyridine;bis(trifluoromethanesulfonate)
CID 139042190
[Cu(bpy2py))2OTf*2CH3CN
CID 139042424
[Zn(bpy2py)OTf)OTf*CH3CN
CID 139042425
[Co(bpy2pyCF3)OTf)OTf*5CH3CN
CID 139042426
((CF3PY5Me2)Co(NCCH3))(CF3SO3)2
CID 139042639
Acetonitrile;antimony(3+);bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);tris(trifluoromethanesulfonate)
CID 139046316
ZINC;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate)
CID 139048111
Bis(4,4'-di-tert-butyl-2,2'-bipyridine-kappa^2^N,N')silver(I) trifluoromethanesulfonate
CID 139072979
[mu-1,2-Bis(4-pyridyl)ethane-kappa^2^N:N']bis[(4'-phenyl-2,2':6',2''-terpyridine-kappa^3^N,N',N'')silver(I)] bis(trifluoromethanesulfonate)
CID 139080008

Frequently Asked Questions

What is the IUPAC name of heptakis(acetonitrile);bis(2-[1,1-bis[4-(trifluoromethyl)-2-pyridinyl]ethyl]-6-pyridin-2-ylpyridine);bis(cobalt(2+));tetrakis(trifluoromethanesulfonate)?
The IUPAC name of heptakis(acetonitrile);bis(2-[1,1-bis[4-(trifluoromethyl)-2-pyridinyl]ethyl]-6-pyridin-2-ylpyridine);bis(cobalt(2+));tetrakis(trifluoromethanesulfonate) (CID 139042186) is heptakis(acetonitrile);bis(2-[1,1-bis[4-(trifluoromethyl)-2-pyridinyl]ethyl]-6-pyridin-2-ylpyridine);bis(cobalt(2+));tetrakis(trifluoromethanesulfonate).
What is the SMILES notation for heptakis(acetonitrile);bis(2-[1,1-bis[4-(trifluoromethyl)-2-pyridinyl]ethyl]-6-pyridin-2-ylpyridine);bis(cobalt(2+));tetrakis(trifluoromethanesulfonate)?
The canonical SMILES for heptakis(acetonitrile);bis(2-[1,1-bis[4-(trifluoromethyl)-2-pyridinyl]ethyl]-6-pyridin-2-ylpyridine);bis(cobalt(2+));tetrakis(trifluoromethanesulfonate) is CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC(c1cc(C(F)(F)F)ccn1)(c1cc(C(F)(F)F)ccn1)c1cccc(-c2ccccn2)n1.CC(c1cc(C(F)(F)F)ccn1)(c1cc(C(F)(F)F)ccn1)c1cccc(-c2ccccn2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Co+2].[Co+2].
What is the InChIKey of heptakis(acetonitrile);bis(2-[1,1-bis[4-(trifluoromethyl)-2-pyridinyl]ethyl]-6-pyridin-2-ylpyridine);bis(cobalt(2+));tetrakis(trifluoromethanesulfonate)?
The InChIKey is NZMBNJDRKGKEFK-UHFFFAOYSA-J. The full InChI is InChI=1S/2C24H16F6N4.7C2H3N.4CHF3O3S.2Co/c2*1-22(20-13-15(8-11-32-20)23(25,26)27,21-14-16(9-12-33-21)24(28,29)30)19-7-4-6-18(34-19)17-5-2-3-10-31-17;7*1-2-3;4*2-1(3,4)8(5,6)7;;/h2*2-14H,1H3;7*1H3;4*(H,5,6,7);;/q;;;;;;;;;;;;;2*+2/p-4.
What are the key properties of heptakis(acetonitrile);bis(2-[1,1-bis[4-(trifluoromethyl)-2-pyridinyl]ethyl]-6-pyridin-2-ylpyridine);bis(cobalt(2+));tetrakis(trifluoromethanesulfonate)?
heptakis(acetonitrile);bis(2-[1,1-bis[4-(trifluoromethyl)-2-pyridinyl]ethyl]-6-pyridin-2-ylpyridine);bis(cobalt(2+));tetrakis(trifluoromethanesulfonate) has a molecular weight of 1950.33 g/mol, XLogP of 16.56, 8 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for heptakis(acetonitrile);bis(2-[1,1-bis[4-(trifluoromethyl)-2-pyridinyl]ethyl]-6-pyridin-2-ylpyridine);bis(cobalt(2+));tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139042186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).