octakis(acetonitrile);tris(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);bis(iron(2+));bis(iron(3+));(3E)-3-pyridin-1-id-2-ylidene-6-pyridin-2-yl-1,2,5-triaza-4-azanidacyclohexa-1,5-diene;octatetrafluoroborate

C64H56B8F32Fe4N32 — CID 139121869

IUPACoctakis(acetonitrile);tris(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);bis(iron(2+));bis(iron(3+));(3E)-3-pyridin-1-id-2-ylidene-6-pyridin-2-yl-1,2,5-triaza-4-azanidacyclohexa-1,5-diene;octatetrafluoroborate
SMILESC1=C[N-]/C(=C2/N=NC(c3ccccn3)=N[N-]2)C=C1.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].[Fe+2].[Fe+3].[Fe+3].c1ccc(-c2nnc(-c3ccccn3)nn2)nc1.c1ccc(-c2nnc(-c3ccccn3)nn2)nc1.c1ccc(-c2nnc(-c3ccccn3)nn2)nc1
InChIInChI=1S/4C12H8N6.8C2H3N.8BF4.4Fe/c4*1-3-7-13-9(5-1)11-15-17-12(18-16-11)10-6-2-4-8-14-10;8*1-2-3;8*2-1(3,4)5;;;;/h4*1-8H;8*1H3;;;;;;;;;;;;/q;;;-2;;;;;;;;;8*-1;2*+2;2*+3
InChIKeyPPNPYHWVOXSCFF-UHFFFAOYSA-N
MW2191.19 g/mol
LogP22.01
Rot. Bonds7

About octakis(acetonitrile);tris(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);bis(iron(2+));bis(iron(3+));(3E)-3-pyridin-1-id-2-ylidene-6-pyridin-2-yl-1,2,5-triaza-4-azanidacyclohexa-1,5-diene;octatetrafluoroborate

octakis(acetonitrile);tris(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);bis(iron(2+));bis(iron(3+));(3E)-3-pyridin-1-id-2-ylidene-6-pyridin-2-yl-1,2,5-triaza-4-azanidacyclohexa-1,5-diene;octatetrafluoroborate (PubChem CID 139121869) has the molecular formula C64H56B8F32Fe4N32 and a molecular weight of 2191.19 g/mol. Its IUPAC name is octakis(acetonitrile);tris(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);bis(iron(2+));bis(iron(3+));(3E)-3-pyridin-1-id-2-ylidene-6-pyridin-2-yl-1,2,5-triaza-4-azanidacyclohexa-1,5-diene;octatetrafluoroborate.

Molecular Properties

Compound Nameoctakis(acetonitrile);tris(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);bis(iron(2+));bis(iron(3+));(3E)-3-pyridin-1-id-2-ylidene-6-pyridin-2-yl-1,2,5-triaza-4-azanidacyclohexa-1,5-diene;octatetrafluoroborate
PubChem CID139121869
Molecular FormulaC64H56B8F32Fe4N32
Molecular Weight2191.19 g/mol
Exact Mass2192.30
IUPAC Nameoctakis(acetonitrile);tris(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);bis(iron(2+));bis(iron(3+));(3E)-3-pyridin-1-id-2-ylidene-6-pyridin-2-yl-1,2,5-triaza-4-azanidacyclohexa-1,5-diene;octatetrafluoroborate
SMILESC1=C[N-]/C(=C2/N=NC(c3ccccn3)=N[N-]2)C=C1.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].[Fe+2].[Fe+3].[Fe+3].c1ccc(-c2nnc(-c3ccccn3)nn2)nc1.c1ccc(-c2nnc(-c3ccccn3)nn2)nc1.c1ccc(-c2nnc(-c3ccccn3)nn2)nc1
InChIInChI=1S/4C12H8N6.8C2H3N.8BF4.4Fe/c4*1-3-7-13-9(5-1)11-15-17-12(18-16-11)10-6-2-4-8-14-10;8*1-2-3;8*2-1(3,4)5;;;;/h4*1-8H;8*1H3;;;;;;;;;;;;/q;;;-2;;;;;;;;;8*-1;2*+2;2*+3
InChIKeyPPNPYHWVOXSCFF-UHFFFAOYSA-N
XLogP22.01
TPSA500.51 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds7
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002191.19
LogP ≤ 522.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze octakis(acetonitrile);tris(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);bis(iron(2+));bis(iron(3+));(3E)-3-pyridin-1-id-2-ylidene-6-pyridin-2-yl-1,2,5-triaza-4-azanidacyclohexa-1,5-diene;octatetrafluoroborate with MolForge

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Related Compounds

tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium);2-(5H-tetrazol-5-yl)pyridine;bis(2-[5-(trifluoromethyl)-3H-1,2,4-triazol-3-yl]pyridine)
CID 158853039
Tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3+));bis(2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine);tetrakis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)
CID 159753435
Bis(mu-5-phenyltetrazolate-kappa^2^N^2^:N^3^)bis[(2,2'-bipyridine-kappa^2^N,N')bis(5-phenyltetrazolate-kappaN^2^)copper(II)]
CID 139066449
[Ni4(bptz)4(CH3CN)8][ClO4]8psi4CH3CNpsiC4H8O
CID 139118829
[Zn4(bptz)4(CH3CN)8][BF4]8psi4CH3CN
CID 139118830
Disilver;bis(2,6-bis[di(pyrazol-1-yl)methyl]pyridine);ditetrafluoroborate
CID 139132403
Disilver;bis(acetonitrile);bis(2,6-bis[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine);ditetrafluoroborate
CID 139132404
Acetonitrile;2-(2-methyltetrazol-5-yl)pyrazine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
CID 139138905
Acetonitrile;2-(2-methyltetrazol-5-yl)pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
CID 139138906
Tetrakis(copper(1+));tetrakis(2-(5-pyridin-2-yl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine)
CID 139179596
[Ag2(bptz)3][AsF6]2\/Y2CH3CN,(4)\/Y2CH3CN
CID 139179670
Tris(iron(5+));tris(1,4,7-tris[(3-fluoro-2-pyridinyl)methyl]-1,4,7-triazonane);hexatetrafluoroborate
CID 168303966

Frequently Asked Questions

What is the IUPAC name of octakis(acetonitrile);tris(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);bis(iron(2+));bis(iron(3+));(3E)-3-pyridin-1-id-2-ylidene-6-pyridin-2-yl-1,2,5-triaza-4-azanidacyclohexa-1,5-diene;octatetrafluoroborate?
The IUPAC name of octakis(acetonitrile);tris(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);bis(iron(2+));bis(iron(3+));(3E)-3-pyridin-1-id-2-ylidene-6-pyridin-2-yl-1,2,5-triaza-4-azanidacyclohexa-1,5-diene;octatetrafluoroborate (CID 139121869) is octakis(acetonitrile);tris(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);bis(iron(2+));bis(iron(3+));(3E)-3-pyridin-1-id-2-ylidene-6-pyridin-2-yl-1,2,5-triaza-4-azanidacyclohexa-1,5-diene;octatetrafluoroborate.
What is the SMILES notation for octakis(acetonitrile);tris(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);bis(iron(2+));bis(iron(3+));(3E)-3-pyridin-1-id-2-ylidene-6-pyridin-2-yl-1,2,5-triaza-4-azanidacyclohexa-1,5-diene;octatetrafluoroborate?
The canonical SMILES for octakis(acetonitrile);tris(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);bis(iron(2+));bis(iron(3+));(3E)-3-pyridin-1-id-2-ylidene-6-pyridin-2-yl-1,2,5-triaza-4-azanidacyclohexa-1,5-diene;octatetrafluoroborate is C1=C[N-]/C(=C2/N=NC(c3ccccn3)=N[N-]2)C=C1.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].[Fe+2].[Fe+3].[Fe+3].c1ccc(-c2nnc(-c3ccccn3)nn2)nc1.c1ccc(-c2nnc(-c3ccccn3)nn2)nc1.c1ccc(-c2nnc(-c3ccccn3)nn2)nc1.
What is the InChIKey of octakis(acetonitrile);tris(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);bis(iron(2+));bis(iron(3+));(3E)-3-pyridin-1-id-2-ylidene-6-pyridin-2-yl-1,2,5-triaza-4-azanidacyclohexa-1,5-diene;octatetrafluoroborate?
The InChIKey is PPNPYHWVOXSCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H8N6.8C2H3N.8BF4.4Fe/c4*1-3-7-13-9(5-1)11-15-17-12(18-16-11)10-6-2-4-8-14-10;8*1-2-3;8*2-1(3,4)5;;;;/h4*1-8H;8*1H3;;;;;;;;;;;;/q;;;-2;;;;;;;;;8*-1;2*+2;2*+3.
What are the key properties of octakis(acetonitrile);tris(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);bis(iron(2+));bis(iron(3+));(3E)-3-pyridin-1-id-2-ylidene-6-pyridin-2-yl-1,2,5-triaza-4-azanidacyclohexa-1,5-diene;octatetrafluoroborate?
octakis(acetonitrile);tris(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);bis(iron(2+));bis(iron(3+));(3E)-3-pyridin-1-id-2-ylidene-6-pyridin-2-yl-1,2,5-triaza-4-azanidacyclohexa-1,5-diene;octatetrafluoroborate has a molecular weight of 2191.19 g/mol, XLogP of 22.01, 7 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(acetonitrile);tris(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);bis(iron(2+));bis(iron(3+));(3E)-3-pyridin-1-id-2-ylidene-6-pyridin-2-yl-1,2,5-triaza-4-azanidacyclohexa-1,5-diene;octatetrafluoroborate is sourced from PubChem (CID 139121869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).