hexakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);tetrakis(1,2-dimethoxyethane);bis(1-[1,1-di(pyrazol-1-yl)-2-[[6-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]naphthalen-2-yl]methoxy]ethyl]pyrazole);tetrakis(iron(2+));octatetrafluoroborate

C160H210B8F32Fe4N54O12 — CID 139156658

IUPAChexakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);tetrakis(1,2-dimethoxyethane);bis(1-[1,1-di(pyrazol-1-yl)-2-[[6-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]naphthalen-2-yl]methoxy]ethyl]pyrazole);tetrakis(iron(2+));octatetrafluoroborate
SMILESCC#N.CC#N.CC#N.CC#N.CC#N.CC#N.COCCOC.COCCOC.COCCOC.COCCOC.Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1.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+2].[Fe+2].c1cnn(C(COCc2ccc3cc(COCC(n4cccn4)(n4cccn4)n4cccn4)ccc3c2)(n2cccn2)n2cccn2)c1.c1cnn(C(COCc2ccc3cc(COCC(n4cccn4)(n4cccn4)n4cccn4)ccc3c2)(n2cccn2)n2cccn2)c1
InChIInChI=1S/2C34H32N12O2.4C16H22N6.4C4H10O2.6C2H3N.8BF4.4Fe/c2*1-11-35-41(17-1)33(42-18-2-12-36-42,43-19-3-13-37-43)27-47-25-29-7-9-32-24-30(8-10-31(32)23-29)26-48-28-34(44-20-4-14-38-44,45-21-5-15-39-45)46-22-6-16-40-46;4*1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;4*1-5-3-4-6-2;6*1-2-3;8*2-1(3,4)5;;;;/h2*1-24H,25-28H2;4*7-9,16H,1-6H3;4*3-4H2,1-2H3;6*1H3;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;8*-1;4*+2
InChIKeyYBCKUEQXSORVOD-UHFFFAOYSA-N
MW3999.62 g/mol
LogP33.14
Rot. Bonds52

About hexakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);tetrakis(1,2-dimethoxyethane);bis(1-[1,1-di(pyrazol-1-yl)-2-[[6-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]naphthalen-2-yl]methoxy]ethyl]pyrazole);tetrakis(iron(2+));octatetrafluoroborate

hexakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);tetrakis(1,2-dimethoxyethane);bis(1-[1,1-di(pyrazol-1-yl)-2-[[6-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]naphthalen-2-yl]methoxy]ethyl]pyrazole);tetrakis(iron(2+));octatetrafluoroborate (PubChem CID 139156658) has the molecular formula C160H210B8F32Fe4N54O12 and a molecular weight of 3999.62 g/mol. Its IUPAC name is hexakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);tetrakis(1,2-dimethoxyethane);bis(1-[1,1-di(pyrazol-1-yl)-2-[[6-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]naphthalen-2-yl]methoxy]ethyl]pyrazole);tetrakis(iron(2+));octatetrafluoroborate.

Molecular Properties

Compound Namehexakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);tetrakis(1,2-dimethoxyethane);bis(1-[1,1-di(pyrazol-1-yl)-2-[[6-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]naphthalen-2-yl]methoxy]ethyl]pyrazole);tetrakis(iron(2+));octatetrafluoroborate
PubChem CID139156658
Molecular FormulaC160H210B8F32Fe4N54O12
Molecular Weight3999.62 g/mol
Exact Mass3999.51
IUPAC Namehexakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);tetrakis(1,2-dimethoxyethane);bis(1-[1,1-di(pyrazol-1-yl)-2-[[6-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]naphthalen-2-yl]methoxy]ethyl]pyrazole);tetrakis(iron(2+));octatetrafluoroborate
SMILESCC#N.CC#N.CC#N.CC#N.CC#N.CC#N.COCCOC.COCCOC.COCCOC.COCCOC.Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1.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+2].[Fe+2].c1cnn(C(COCc2ccc3cc(COCC(n4cccn4)(n4cccn4)n4cccn4)ccc3c2)(n2cccn2)n2cccn2)c1.c1cnn(C(COCc2ccc3cc(COCC(n4cccn4)(n4cccn4)n4cccn4)ccc3c2)(n2cccn2)n2cccn2)c1
InChIInChI=1S/2C34H32N12O2.4C16H22N6.4C4H10O2.6C2H3N.8BF4.4Fe/c2*1-11-35-41(17-1)33(42-18-2-12-36-42,43-19-3-13-37-43)27-47-25-29-7-9-32-24-30(8-10-31(32)23-29)26-48-28-34(44-20-4-14-38-44,45-21-5-15-39-45)46-22-6-16-40-46;4*1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;4*1-5-3-4-6-2;6*1-2-3;8*2-1(3,4)5;;;;/h2*1-24H,25-28H2;4*7-9,16H,1-6H3;4*3-4H2,1-2H3;6*1H3;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;8*-1;4*+2
InChIKeyYBCKUEQXSORVOD-UHFFFAOYSA-N
XLogP33.14
TPSA681.18 Ų
H-Bond Donors
H-Bond Acceptors66
Rotatable Bonds52
Heavy Atoms270
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003999.62
LogP ≤ 533.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1066

Computed Properties (RDKit)

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

Analyze hexakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);tetrakis(1,2-dimethoxyethane);bis(1-[1,1-di(pyrazol-1-yl)-2-[[6-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]naphthalen-2-yl]methoxy]ethyl]pyrazole);tetrakis(iron(2+));octatetrafluoroborate with MolForge

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Related Compounds

Disilver;bis(1-[2-[[3-[2,2-di(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1-pyrazol-1-ylethyl]pyrazole);ditetrafluoroborate
CID 139126383
Octasilver;hexakis(acetonitrile);tris(1-[1-pyrazol-1-yl-2-[[2,4,5-tris[2,2-di(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole);octatetrafluoroborate
CID 139131574
Disilver;bis(2,6-dipyridin-2-yl-4-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]pyridine);ditetrafluoroborate
CID 139153435
((Fe((3,5-Me2pz)3CH))2(p-C6H4(CH2OCH2C(pz)3)2))(BF4)4(DME)2
CID 139156657
((Fe((3,5-Me2pz)3CH))4(C6H2(CH2OCH2C(pz)3)4))(BF4)8(MeCN)4(CH3OC (CH3)3)2
CID 139156660
Dioxidanium;hexakis(acetonitrile);tetrakis(cadmium(2+));bis(1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole)
CID 11980546
Trisilver bis(1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole)
CID 11980548

Frequently Asked Questions

What is the IUPAC name of hexakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);tetrakis(1,2-dimethoxyethane);bis(1-[1,1-di(pyrazol-1-yl)-2-[[6-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]naphthalen-2-yl]methoxy]ethyl]pyrazole);tetrakis(iron(2+));octatetrafluoroborate?
The IUPAC name of hexakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);tetrakis(1,2-dimethoxyethane);bis(1-[1,1-di(pyrazol-1-yl)-2-[[6-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]naphthalen-2-yl]methoxy]ethyl]pyrazole);tetrakis(iron(2+));octatetrafluoroborate (CID 139156658) is hexakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);tetrakis(1,2-dimethoxyethane);bis(1-[1,1-di(pyrazol-1-yl)-2-[[6-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]naphthalen-2-yl]methoxy]ethyl]pyrazole);tetrakis(iron(2+));octatetrafluoroborate.
What is the SMILES notation for hexakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);tetrakis(1,2-dimethoxyethane);bis(1-[1,1-di(pyrazol-1-yl)-2-[[6-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]naphthalen-2-yl]methoxy]ethyl]pyrazole);tetrakis(iron(2+));octatetrafluoroborate?
The canonical SMILES for hexakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);tetrakis(1,2-dimethoxyethane);bis(1-[1,1-di(pyrazol-1-yl)-2-[[6-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]naphthalen-2-yl]methoxy]ethyl]pyrazole);tetrakis(iron(2+));octatetrafluoroborate is CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.COCCOC.COCCOC.COCCOC.COCCOC.Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n(C(n2nc(C)cc2C)n2nc(C)cc2C)n1.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+2].[Fe+2].c1cnn(C(COCc2ccc3cc(COCC(n4cccn4)(n4cccn4)n4cccn4)ccc3c2)(n2cccn2)n2cccn2)c1.c1cnn(C(COCc2ccc3cc(COCC(n4cccn4)(n4cccn4)n4cccn4)ccc3c2)(n2cccn2)n2cccn2)c1.
What is the InChIKey of hexakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);tetrakis(1,2-dimethoxyethane);bis(1-[1,1-di(pyrazol-1-yl)-2-[[6-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]naphthalen-2-yl]methoxy]ethyl]pyrazole);tetrakis(iron(2+));octatetrafluoroborate?
The InChIKey is YBCKUEQXSORVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H32N12O2.4C16H22N6.4C4H10O2.6C2H3N.8BF4.4Fe/c2*1-11-35-41(17-1)33(42-18-2-12-36-42,43-19-3-13-37-43)27-47-25-29-7-9-32-24-30(8-10-31(32)23-29)26-48-28-34(44-20-4-14-38-44,45-21-5-15-39-45)46-22-6-16-40-46;4*1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;4*1-5-3-4-6-2;6*1-2-3;8*2-1(3,4)5;;;;/h2*1-24H,25-28H2;4*7-9,16H,1-6H3;4*3-4H2,1-2H3;6*1H3;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;8*-1;4*+2.
What are the key properties of hexakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);tetrakis(1,2-dimethoxyethane);bis(1-[1,1-di(pyrazol-1-yl)-2-[[6-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]naphthalen-2-yl]methoxy]ethyl]pyrazole);tetrakis(iron(2+));octatetrafluoroborate?
hexakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);tetrakis(1,2-dimethoxyethane);bis(1-[1,1-di(pyrazol-1-yl)-2-[[6-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]naphthalen-2-yl]methoxy]ethyl]pyrazole);tetrakis(iron(2+));octatetrafluoroborate has a molecular weight of 3999.62 g/mol, XLogP of 33.14, 52 rotatable bonds, 0 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);tetrakis(1,2-dimethoxyethane);bis(1-[1,1-di(pyrazol-1-yl)-2-[[6-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]naphthalen-2-yl]methoxy]ethyl]pyrazole);tetrakis(iron(2+));octatetrafluoroborate is sourced from PubChem (CID 139156658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).