bis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(1,2-dimethoxyethane);1-[1,1-di(pyrazol-1-yl)-2-[[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole;bis(iron(2+));tetratetrafluoroborate

C70H94B4F16Fe2N24O6 — CID 139156657

About bis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(1,2-dimethoxyethane);1-[1,1-di(pyrazol-1-yl)-2-[[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole;bis(iron(2+));tetratetrafluoroborate

bis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(1,2-dimethoxyethane);1-[1,1-di(pyrazol-1-yl)-2-[[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole;bis(iron(2+));tetratetrafluoroborate (PubChem CID 139156657) has the molecular formula C70H94B4F16Fe2N24O6 and a molecular weight of 1826.59 g/mol. Its IUPAC name is bis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(1,2-dimethoxyethane);1-[1,1-di(pyrazol-1-yl)-2-[[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole;bis(iron(2+));tetratetrafluoroborate.

Molecular Properties

• Compound Name: bis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(1,2-dimethoxyethane);1-[1,1-di(pyrazol-1-yl)-2-[[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole;bis(iron(2+));tetratetrafluoroborate
• PubChem CID: 139156657
• Molecular Formula: C70H94B4F16Fe2N24O6
• Molecular Weight: 1826.59 g/mol
• Exact Mass: 1826.66
• IUPAC Name: bis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(1,2-dimethoxyethane);1-[1,1-di(pyrazol-1-yl)-2-[[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole;bis(iron(2+));tetratetrafluoroborate
• SMILES: COCCOC.COCCOC.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.[Fe+2].[Fe+2].c1cnn(C(COCc2ccc(COCC(n3cccn3)(n3cccn3)n3cccn3)cc2)(n2cccn2)n2cccn2)c1
• InChI: InChI=1S/C30H30N12O2.2C16H22N6.2C4H10O2.4BF4.2Fe/c1-11-31-37(17-1)29(38-18-2-12-32-38,39-19-3-13-33-39)25-43-23-27-7-9-28(10-8-27)24-44-26-30(40-20-4-14-34-40,41-21-5-15-35-41)42-22-6-16-36-42;2*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*1-5-3-4-6-2;4*2-1(3,4)5;;/h1-22H,23-26H2;2*7-9,16H,1-6H3;2*3-4H2,1-2H3;;;;;;/q;;;;;4*-1;2*+2
• InChIKey: XCLDJAOGALYISH-UHFFFAOYSA-N
• XLogP: 13.83
• TPSA: 269.22 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1826.59
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of bis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(1,2-dimethoxyethane);1-[1,1-di(pyrazol-1-yl)-2-[[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole;bis(iron(2+));tetratetrafluoroborate (CID 139156657) is bis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(1,2-dimethoxyethane);1-[1,1-di(pyrazol-1-yl)-2-[[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole;bis(iron(2+));tetratetrafluoroborate.

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

The canonical SMILES for bis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(1,2-dimethoxyethane);1-[1,1-di(pyrazol-1-yl)-2-[[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole;bis(iron(2+));tetratetrafluoroborate is COCCOC.COCCOC.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.[Fe+2].[Fe+2].c1cnn(C(COCc2ccc(COCC(n3cccn3)(n3cccn3)n3cccn3)cc2)(n2cccn2)n2cccn2)c1.

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

The InChIKey is XCLDJAOGALYISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N12O2.2C16H22N6.2C4H10O2.4BF4.2Fe/c1-11-31-37(17-1)29(38-18-2-12-32-38,39-19-3-13-33-39)25-43-23-27-7-9-28(10-8-27)24-44-26-30(40-20-4-14-34-40,41-21-5-15-35-41)42-22-6-16-36-42;2*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*1-5-3-4-6-2;4*2-1(3,4)5;;/h1-22H,23-26H2;2*7-9,16H,1-6H3;2*3-4H2,1-2H3;;;;;;/q;;;;;4*-1;2*+2.

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

bis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(1,2-dimethoxyethane);1-[1,1-di(pyrazol-1-yl)-2-[[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole;bis(iron(2+));tetratetrafluoroborate has a molecular weight of 1826.59 g/mol, XLogP of 13.83, 26 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(1,2-dimethoxyethane);1-[1,1-di(pyrazol-1-yl)-2-[[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole;bis(iron(2+));tetratetrafluoroborate is sourced from PubChem (CID 139156657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).