tris(acetonitrile);chromium(3+);2-N,6-N-dimethyl-2-N,6-N-dipyridin-2-ylpyridine-2,6-diamine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;trifluoromethanesulfonate;dihexafluorophosphate

C42H41CrF15N11O5P2S — CID 139189275

IUPACtris(acetonitrile);chromium(3+);2-N,6-N-dimethyl-2-N,6-N-dipyridin-2-ylpyridine-2,6-diamine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;trifluoromethanesulfonate;dihexafluorophosphate
SMILESCC#N.CC#N.CC#N.CCOC(=O)c1cc(-c2ccccn2)nc(-c2ccccn2)c1.CN(c1ccccn1)c1cccc(N(C)c2ccccn2)n1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cr+3]
InChIInChI=1S/C18H15N3O2.C17H17N5.3C2H3N.CHF3O3S.Cr.2F6P/c1-2-23-18(22)13-11-16(14-7-3-5-9-19-14)21-17(12-13)15-8-4-6-10-20-15;1-21(14-8-3-5-12-18-14)16-10-7-11-17(20-16)22(2)15-9-4-6-13-19-15;3*1-2-3;2-1(3,4)8(5,6)7;;2*1-7(2,3,4,5)6/h3-12H,2H2,1H3;3-13H,1-2H3;3*1H3;(H,5,6,7);;;/q;;;;;;+3;2*-1/p-1
InChIKeyZYUMSSMNAADZJF-UHFFFAOYSA-M
MW1210.84 g/mol
LogP15.19
Rot. Bonds8

About tris(acetonitrile);chromium(3+);2-N,6-N-dimethyl-2-N,6-N-dipyridin-2-ylpyridine-2,6-diamine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;trifluoromethanesulfonate;dihexafluorophosphate

tris(acetonitrile);chromium(3+);2-N,6-N-dimethyl-2-N,6-N-dipyridin-2-ylpyridine-2,6-diamine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;trifluoromethanesulfonate;dihexafluorophosphate (PubChem CID 139189275) has the molecular formula C42H41CrF15N11O5P2S and a molecular weight of 1210.84 g/mol. Its IUPAC name is tris(acetonitrile);chromium(3+);2-N,6-N-dimethyl-2-N,6-N-dipyridin-2-ylpyridine-2,6-diamine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;trifluoromethanesulfonate;dihexafluorophosphate.

Molecular Properties

Compound Nametris(acetonitrile);chromium(3+);2-N,6-N-dimethyl-2-N,6-N-dipyridin-2-ylpyridine-2,6-diamine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;trifluoromethanesulfonate;dihexafluorophosphate
PubChem CID139189275
Molecular FormulaC42H41CrF15N11O5P2S
Molecular Weight1210.84 g/mol
Exact Mass1210.17
IUPAC Nametris(acetonitrile);chromium(3+);2-N,6-N-dimethyl-2-N,6-N-dipyridin-2-ylpyridine-2,6-diamine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;trifluoromethanesulfonate;dihexafluorophosphate
SMILESCC#N.CC#N.CC#N.CCOC(=O)c1cc(-c2ccccn2)nc(-c2ccccn2)c1.CN(c1ccccn1)c1cccc(N(C)c2ccccn2)n1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cr+3]
InChIInChI=1S/C18H15N3O2.C17H17N5.3C2H3N.CHF3O3S.Cr.2F6P/c1-2-23-18(22)13-11-16(14-7-3-5-9-19-14)21-17(12-13)15-8-4-6-10-20-15;1-21(14-8-3-5-12-18-14)16-10-7-11-17(20-16)22(2)15-9-4-6-13-19-15;3*1-2-3;2-1(3,4)8(5,6)7;;2*1-7(2,3,4,5)6/h3-12H,2H2,1H3;3-13H,1-2H3;3*1H3;(H,5,6,7);;;/q;;;;;;+3;2*-1/p-1
InChIKeyZYUMSSMNAADZJF-UHFFFAOYSA-M
XLogP15.19
TPSA238.69 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001210.84
LogP ≤ 515.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tris(acetonitrile);chromium(3+);2-N,6-N-dimethyl-2-N,6-N-dipyridin-2-ylpyridine-2,6-diamine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;trifluoromethanesulfonate;dihexafluorophosphate with MolForge

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Related Compounds

acetonitrile;2-N,6-N-dimethyl-2-N,6-N-dipyridin-2-ylpyridine-2,6-diamine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;ruthenium(2+);dihexafluorophosphate
CID 139132309
Acetonitrile;bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);dihexafluorophosphate
CID 139143780

Frequently Asked Questions

What is the IUPAC name of tris(acetonitrile);chromium(3+);2-N,6-N-dimethyl-2-N,6-N-dipyridin-2-ylpyridine-2,6-diamine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;trifluoromethanesulfonate;dihexafluorophosphate?
The IUPAC name of tris(acetonitrile);chromium(3+);2-N,6-N-dimethyl-2-N,6-N-dipyridin-2-ylpyridine-2,6-diamine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;trifluoromethanesulfonate;dihexafluorophosphate (CID 139189275) is tris(acetonitrile);chromium(3+);2-N,6-N-dimethyl-2-N,6-N-dipyridin-2-ylpyridine-2,6-diamine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;trifluoromethanesulfonate;dihexafluorophosphate.
What is the SMILES notation for tris(acetonitrile);chromium(3+);2-N,6-N-dimethyl-2-N,6-N-dipyridin-2-ylpyridine-2,6-diamine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;trifluoromethanesulfonate;dihexafluorophosphate?
The canonical SMILES for tris(acetonitrile);chromium(3+);2-N,6-N-dimethyl-2-N,6-N-dipyridin-2-ylpyridine-2,6-diamine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;trifluoromethanesulfonate;dihexafluorophosphate is CC#N.CC#N.CC#N.CCOC(=O)c1cc(-c2ccccn2)nc(-c2ccccn2)c1.CN(c1ccccn1)c1cccc(N(C)c2ccccn2)n1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cr+3].
What is the InChIKey of tris(acetonitrile);chromium(3+);2-N,6-N-dimethyl-2-N,6-N-dipyridin-2-ylpyridine-2,6-diamine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;trifluoromethanesulfonate;dihexafluorophosphate?
The InChIKey is ZYUMSSMNAADZJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15N3O2.C17H17N5.3C2H3N.CHF3O3S.Cr.2F6P/c1-2-23-18(22)13-11-16(14-7-3-5-9-19-14)21-17(12-13)15-8-4-6-10-20-15;1-21(14-8-3-5-12-18-14)16-10-7-11-17(20-16)22(2)15-9-4-6-13-19-15;3*1-2-3;2-1(3,4)8(5,6)7;;2*1-7(2,3,4,5)6/h3-12H,2H2,1H3;3-13H,1-2H3;3*1H3;(H,5,6,7);;;/q;;;;;;+3;2*-1/p-1.
What are the key properties of tris(acetonitrile);chromium(3+);2-N,6-N-dimethyl-2-N,6-N-dipyridin-2-ylpyridine-2,6-diamine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;trifluoromethanesulfonate;dihexafluorophosphate?
tris(acetonitrile);chromium(3+);2-N,6-N-dimethyl-2-N,6-N-dipyridin-2-ylpyridine-2,6-diamine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;trifluoromethanesulfonate;dihexafluorophosphate has a molecular weight of 1210.84 g/mol, XLogP of 15.19, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tris(acetonitrile);chromium(3+);2-N,6-N-dimethyl-2-N,6-N-dipyridin-2-ylpyridine-2,6-diamine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;trifluoromethanesulfonate;dihexafluorophosphate is sourced from PubChem (CID 139189275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).