octakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);1-[1,1-di(pyrazol-1-yl)-2-[[2,4,5-tris[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole;tetrakis(iron(2+));bis(2-methoxy-2-methylpropane);octatetrafluoroborate

C144H190B8F32Fe4N56O6 — CID 139156660

About octakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);1-[1,1-di(pyrazol-1-yl)-2-[[2,4,5-tris[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole;tetrakis(iron(2+));bis(2-methoxy-2-methylpropane);octatetrafluoroborate

octakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);1-[1,1-di(pyrazol-1-yl)-2-[[2,4,5-tris[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole;tetrakis(iron(2+));bis(2-methoxy-2-methylpropane);octatetrafluoroborate (PubChem CID 139156660) has the molecular formula C144H190B8F32Fe4N56O6 and a molecular weight of 3719.30 g/mol. Its IUPAC name is octakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);1-[1,1-di(pyrazol-1-yl)-2-[[2,4,5-tris[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole;tetrakis(iron(2+));bis(2-methoxy-2-methylpropane);octatetrafluoroborate.

Molecular Properties

• Compound Name: octakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);1-[1,1-di(pyrazol-1-yl)-2-[[2,4,5-tris[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole;tetrakis(iron(2+));bis(2-methoxy-2-methylpropane);octatetrafluoroborate
• PubChem CID: 139156660
• Molecular Formula: C144H190B8F32Fe4N56O6
• Molecular Weight: 3719.30 g/mol
• Exact Mass: 3719.39
• IUPAC Name: octakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);1-[1,1-di(pyrazol-1-yl)-2-[[2,4,5-tris[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole;tetrakis(iron(2+));bis(2-methoxy-2-methylpropane);octatetrafluoroborate
• SMILES: CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.COC(C)(C)C.COC(C)(C)C.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(COCc2cc(COCC(n3cccn3)(n3cccn3)n3cccn3)c(COCC(n3cccn3)(n3cccn3)n3cccn3)cc2COCC(n2cccn2)(n2cccn2)n2cccn2)(n2cccn2)n2cccn2)c1
• InChI: InChI=1S/C54H54N24O4.4C16H22N6.2C5H12O.8C2H3N.8BF4.4Fe/c1-13-55-67(25-1)51(68-26-2-14-56-68,69-27-3-15-57-69)43-79-39-47-37-49(41-81-45-53(73-31-7-19-61-73,74-32-8-20-62-74)75-33-9-21-63-75)50(42-82-46-54(76-34-10-22-64-76,77-35-11-23-65-77)78-36-12-24-66-78)38-48(47)40-80-44-52(70-28-4-16-58-70,71-29-5-17-59-71)72-30-6-18-60-72;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;2*1-5(2,3)6-4;8*1-2-3;8*2-1(3,4)5;;;;/h1-38H,39-46H2;4*7-9,16H,1-6H3;2*1-4H3;8*1H3;;;;;;;;;;;;/q;;;;;;;;;;;;;;;8*-1;4*+2
• InChIKey: ILPFJJSUVJYNCV-UHFFFAOYSA-N
• XLogP: 31.95
• TPSA: 673.38 Ų
• H-Bond Acceptors: 62
• Rotatable Bonds: 40
• Heavy Atoms: 250
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3719.30
LogP ≤ 5	31.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	62

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of octakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);1-[1,1-di(pyrazol-1-yl)-2-[[2,4,5-tris[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole;tetrakis(iron(2+));bis(2-methoxy-2-methylpropane);octatetrafluoroborate?

The IUPAC name of octakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);1-[1,1-di(pyrazol-1-yl)-2-[[2,4,5-tris[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole;tetrakis(iron(2+));bis(2-methoxy-2-methylpropane);octatetrafluoroborate (CID 139156660) is octakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);1-[1,1-di(pyrazol-1-yl)-2-[[2,4,5-tris[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole;tetrakis(iron(2+));bis(2-methoxy-2-methylpropane);octatetrafluoroborate.

What is the SMILES notation for octakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);1-[1,1-di(pyrazol-1-yl)-2-[[2,4,5-tris[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole;tetrakis(iron(2+));bis(2-methoxy-2-methylpropane);octatetrafluoroborate?

The canonical SMILES for octakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);1-[1,1-di(pyrazol-1-yl)-2-[[2,4,5-tris[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole;tetrakis(iron(2+));bis(2-methoxy-2-methylpropane);octatetrafluoroborate is CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.COC(C)(C)C.COC(C)(C)C.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(COCc2cc(COCC(n3cccn3)(n3cccn3)n3cccn3)c(COCC(n3cccn3)(n3cccn3)n3cccn3)cc2COCC(n2cccn2)(n2cccn2)n2cccn2)(n2cccn2)n2cccn2)c1.

What is the InChIKey of octakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);1-[1,1-di(pyrazol-1-yl)-2-[[2,4,5-tris[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole;tetrakis(iron(2+));bis(2-methoxy-2-methylpropane);octatetrafluoroborate?

The InChIKey is ILPFJJSUVJYNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54N24O4.4C16H22N6.2C5H12O.8C2H3N.8BF4.4Fe/c1-13-55-67(25-1)51(68-26-2-14-56-68,69-27-3-15-57-69)43-79-39-47-37-49(41-81-45-53(73-31-7-19-61-73,74-32-8-20-62-74)75-33-9-21-63-75)50(42-82-46-54(76-34-10-22-64-76,77-35-11-23-65-77)78-36-12-24-66-78)38-48(47)40-80-44-52(70-28-4-16-58-70,71-29-5-17-59-71)72-30-6-18-60-72;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;2*1-5(2,3)6-4;8*1-2-3;8*2-1(3,4)5;;;;/h1-38H,39-46H2;4*7-9,16H,1-6H3;2*1-4H3;8*1H3;;;;;;;;;;;;/q;;;;;;;;;;;;;;;8*-1;4*+2.

What are the key properties of octakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);1-[1,1-di(pyrazol-1-yl)-2-[[2,4,5-tris[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole;tetrakis(iron(2+));bis(2-methoxy-2-methylpropane);octatetrafluoroborate?

octakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);1-[1,1-di(pyrazol-1-yl)-2-[[2,4,5-tris[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole;tetrakis(iron(2+));bis(2-methoxy-2-methylpropane);octatetrafluoroborate has a molecular weight of 3719.30 g/mol, XLogP of 31.95, 40 rotatable bonds, 0 hydrogen bond donors, and 62 hydrogen bond acceptors.

Where does this data come from?

All data for octakis(acetonitrile);tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);1-[1,1-di(pyrazol-1-yl)-2-[[2,4,5-tris[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole;tetrakis(iron(2+));bis(2-methoxy-2-methylpropane);octatetrafluoroborate is sourced from PubChem (CID 139156660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).