acetonitrile;chromium(3+);2,6-dipyridin-2-ylpyridine;2,3,5,6-tetrapyridin-2-ylpyrazine;tris(trifluoromethanesulfonate)

C44H30CrF9N10O9S3 — CID 139171097

IUPACacetonitrile;chromium(3+);2,6-dipyridin-2-ylpyridine;2,3,5,6-tetrapyridin-2-ylpyrazine;tris(trifluoromethanesulfonate)
SMILESCC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cr+3].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2nc(-c3ccccn3)c(-c3ccccn3)nc2-c2ccccn2)nc1
InChIInChI=1S/C24H16N6.C15H11N3.C2H3N.3CHF3O3S.Cr/c1-5-13-25-17(9-1)21-22(18-10-2-6-14-26-18)30-24(20-12-4-8-16-28-20)23(29-21)19-11-3-7-15-27-19;1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-2-3;3*2-1(3,4)8(5,6)7;/h1-16H;1-11H;1H3;3*(H,5,6,7);/q;;;;;;+3/p-3
InChIKeyDQOAPVNCMBJDRW-UHFFFAOYSA-K
MW1161.96 g/mol
LogP8.61
Rot. Bonds6

About acetonitrile;chromium(3+);2,6-dipyridin-2-ylpyridine;2,3,5,6-tetrapyridin-2-ylpyrazine;tris(trifluoromethanesulfonate)

acetonitrile;chromium(3+);2,6-dipyridin-2-ylpyridine;2,3,5,6-tetrapyridin-2-ylpyrazine;tris(trifluoromethanesulfonate) (PubChem CID 139171097) has the molecular formula C44H30CrF9N10O9S3 and a molecular weight of 1161.96 g/mol. Its IUPAC name is acetonitrile;chromium(3+);2,6-dipyridin-2-ylpyridine;2,3,5,6-tetrapyridin-2-ylpyrazine;tris(trifluoromethanesulfonate).

Molecular Properties

Compound Nameacetonitrile;chromium(3+);2,6-dipyridin-2-ylpyridine;2,3,5,6-tetrapyridin-2-ylpyrazine;tris(trifluoromethanesulfonate)
PubChem CID139171097
Molecular FormulaC44H30CrF9N10O9S3
Molecular Weight1161.96 g/mol
Exact Mass1161.06
IUPAC Nameacetonitrile;chromium(3+);2,6-dipyridin-2-ylpyridine;2,3,5,6-tetrapyridin-2-ylpyrazine;tris(trifluoromethanesulfonate)
SMILESCC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cr+3].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2nc(-c3ccccn3)c(-c3ccccn3)nc2-c2ccccn2)nc1
InChIInChI=1S/C24H16N6.C15H11N3.C2H3N.3CHF3O3S.Cr/c1-5-13-25-17(9-1)21-22(18-10-2-6-14-26-18)30-24(20-12-4-8-16-28-20)23(29-21)19-11-3-7-15-27-19;1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-2-3;3*2-1(3,4)8(5,6)7;/h1-16H;1-11H;1H3;3*(H,5,6,7);/q;;;;;;+3/p-3
InChIKeyDQOAPVNCMBJDRW-UHFFFAOYSA-K
XLogP8.61
TPSA311.40 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.96
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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
iron(2+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate)
CID 53350275
Acetonitrile;1-(dipyridin-2-ylmethyl)-4,7-dimethyl-1,4,7-triazonane;iron(2+);bis(trifluoromethanesulfonate)
CID 53350277
bis(1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);iron(2+);iron(3+);oxygen(2-);bis(trifluoromethanesulfonate);hydroxide
CID 53350282
[(S)-(pmpp)Mn(CF3SO3)2
CID 139040573
Cobalt(2+);2-pyridin-2-yl-6-[3-(6-pyridin-2-yl-2-pyridinyl)propyl]pyridine;bis(trifluoromethanesulfonate)
CID 139042189
Bis{mu~2~-3-[3-(2-pyridyl)pyrazol-1-ylmethyl]pyridine-kappa^3^N^1^:N^2^,N^3^}disilver(I) bis(trifluoromethanesulfonate)
CID 139060498
Di-mu-hydroxo-bis[(2,2'-bipyridine)palladium(II)] trifluoromethanesulfonate
CID 139069164
[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
Hexakis(acetonitrile);tetrakis(2,6-dipyridin-2-ylpyridine);tetrakis(rhodium);tetrakis(trifluoromethanesulfonate)
CID 139106827
Tetrakis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(rhodium(2+));tetrakis(trifluoromethanesulfonate)
CID 139106828

Frequently Asked Questions

What is the IUPAC name of acetonitrile;chromium(3+);2,6-dipyridin-2-ylpyridine;2,3,5,6-tetrapyridin-2-ylpyrazine;tris(trifluoromethanesulfonate)?
The IUPAC name of acetonitrile;chromium(3+);2,6-dipyridin-2-ylpyridine;2,3,5,6-tetrapyridin-2-ylpyrazine;tris(trifluoromethanesulfonate) (CID 139171097) is acetonitrile;chromium(3+);2,6-dipyridin-2-ylpyridine;2,3,5,6-tetrapyridin-2-ylpyrazine;tris(trifluoromethanesulfonate).
What is the SMILES notation for acetonitrile;chromium(3+);2,6-dipyridin-2-ylpyridine;2,3,5,6-tetrapyridin-2-ylpyrazine;tris(trifluoromethanesulfonate)?
The canonical SMILES for acetonitrile;chromium(3+);2,6-dipyridin-2-ylpyridine;2,3,5,6-tetrapyridin-2-ylpyrazine;tris(trifluoromethanesulfonate) is CC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cr+3].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2nc(-c3ccccn3)c(-c3ccccn3)nc2-c2ccccn2)nc1.
What is the InChIKey of acetonitrile;chromium(3+);2,6-dipyridin-2-ylpyridine;2,3,5,6-tetrapyridin-2-ylpyrazine;tris(trifluoromethanesulfonate)?
The InChIKey is DQOAPVNCMBJDRW-UHFFFAOYSA-K. The full InChI is InChI=1S/C24H16N6.C15H11N3.C2H3N.3CHF3O3S.Cr/c1-5-13-25-17(9-1)21-22(18-10-2-6-14-26-18)30-24(20-12-4-8-16-28-20)23(29-21)19-11-3-7-15-27-19;1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-2-3;3*2-1(3,4)8(5,6)7;/h1-16H;1-11H;1H3;3*(H,5,6,7);/q;;;;;;+3/p-3.
What are the key properties of acetonitrile;chromium(3+);2,6-dipyridin-2-ylpyridine;2,3,5,6-tetrapyridin-2-ylpyrazine;tris(trifluoromethanesulfonate)?
acetonitrile;chromium(3+);2,6-dipyridin-2-ylpyridine;2,3,5,6-tetrapyridin-2-ylpyrazine;tris(trifluoromethanesulfonate) has a molecular weight of 1161.96 g/mol, XLogP of 8.61, 6 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;chromium(3+);2,6-dipyridin-2-ylpyridine;2,3,5,6-tetrapyridin-2-ylpyrazine;tris(trifluoromethanesulfonate) is sourced from PubChem (CID 139171097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).