acetonitrile;cobalt;tris(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);bis(2,6-dipyridin-2-ylpyridine)

C68H37CoN19 — CID 139047948

IUPACacetonitrile;cobalt;tris(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);bis(2,6-dipyridin-2-ylpyridine)
SMILESCC#N.N#CC(C#N)=c1ccc(=C(C#N)C#N)cc1.N#CC(C#N)=c1ccc(=C(C#N)C#N)cc1.N#CC(C#N)=c1ccc(=C(C#N)C#N)cc1.[Co].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=1S/2C15H11N3.3C12H4N4.C2H3N.Co/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;3*13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16;1-2-3;/h2*1-11H;3*1-4H;1H3;
InChIKeyHMMVCTWBQAHCFI-UHFFFAOYSA-N
MW1179.11 g/mol
LogP7.19
Rot. Bonds4

About acetonitrile;cobalt;tris(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);bis(2,6-dipyridin-2-ylpyridine)

acetonitrile;cobalt;tris(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);bis(2,6-dipyridin-2-ylpyridine) (PubChem CID 139047948) has the molecular formula C68H37CoN19 and a molecular weight of 1179.11 g/mol. Its IUPAC name is acetonitrile;cobalt;tris(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);bis(2,6-dipyridin-2-ylpyridine).

Molecular Properties

Compound Nameacetonitrile;cobalt;tris(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);bis(2,6-dipyridin-2-ylpyridine)
PubChem CID139047948
Molecular FormulaC68H37CoN19
Molecular Weight1179.11 g/mol
Exact Mass1178.28
IUPAC Nameacetonitrile;cobalt;tris(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);bis(2,6-dipyridin-2-ylpyridine)
SMILESCC#N.N#CC(C#N)=c1ccc(=C(C#N)C#N)cc1.N#CC(C#N)=c1ccc(=C(C#N)C#N)cc1.N#CC(C#N)=c1ccc(=C(C#N)C#N)cc1.[Co].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=1S/2C15H11N3.3C12H4N4.C2H3N.Co/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;3*13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16;1-2-3;/h2*1-11H;3*1-4H;1H3;
InChIKeyHMMVCTWBQAHCFI-UHFFFAOYSA-N
XLogP7.19
TPSA386.61 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds4
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001179.11
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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Related Compounds

Tris(2,2'-bipyridine)nickel dichloride
CID 72193962
tris(2,2'-bipyridyl)dichlororuthenium(II) hexahydrate
CID 172897992
tris(2,2'-bipyridine)iron(II)
CID 6857601
tris(2,2'-bipyridine)ruthenium(II)
CID 44176403
Ru(II)(bpy)2(Mebpy-cyclam-Ni(II))
CID 16683889
Ru(II)(bpy)2(Mebpy-cyclam-Zn(II))
CID 16683890
Ru(II)(bpy)2(Mebpy-cyclam-Cu(II))
CID 16683891
Ru(II)(bpy)2(Mebpy-cyclam-Fe(III)-Cl2)
CID 16683892
Ru(II)(bpy)2(Mebpy-cyclam-Co(III)-Cl2)
CID 16683893
4-Methyl-2-(4-methyl-2-pyridinyl)pyridine;bis(2-pyridin-2-ylpyridine);ruthenium
CID 5494444
Tris(2,2'-bipyridyl)ruthenium(II) dichloride
CID 44140593
Hexakis(acetonitrile);tetrakis(2,6-dipyridin-2-ylpyridine);tetrakis(rhodium);tetrakis(trifluoromethanesulfonate)
CID 139106827

Frequently Asked Questions

What is the IUPAC name of acetonitrile;cobalt;tris(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);bis(2,6-dipyridin-2-ylpyridine)?
The IUPAC name of acetonitrile;cobalt;tris(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);bis(2,6-dipyridin-2-ylpyridine) (CID 139047948) is acetonitrile;cobalt;tris(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);bis(2,6-dipyridin-2-ylpyridine).
What is the SMILES notation for acetonitrile;cobalt;tris(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);bis(2,6-dipyridin-2-ylpyridine)?
The canonical SMILES for acetonitrile;cobalt;tris(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);bis(2,6-dipyridin-2-ylpyridine) is CC#N.N#CC(C#N)=c1ccc(=C(C#N)C#N)cc1.N#CC(C#N)=c1ccc(=C(C#N)C#N)cc1.N#CC(C#N)=c1ccc(=C(C#N)C#N)cc1.[Co].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.
What is the InChIKey of acetonitrile;cobalt;tris(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);bis(2,6-dipyridin-2-ylpyridine)?
The InChIKey is HMMVCTWBQAHCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H11N3.3C12H4N4.C2H3N.Co/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;3*13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16;1-2-3;/h2*1-11H;3*1-4H;1H3;.
What are the key properties of acetonitrile;cobalt;tris(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);bis(2,6-dipyridin-2-ylpyridine)?
acetonitrile;cobalt;tris(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);bis(2,6-dipyridin-2-ylpyridine) has a molecular weight of 1179.11 g/mol, XLogP of 7.19, 4 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;cobalt;tris(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);bis(2,6-dipyridin-2-ylpyridine) is sourced from PubChem (CID 139047948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).