ethoxyethane;bis(iron(2+));tetrakis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);tetratetrafluoroborate

C80H70B4F16Fe2N20O — CID 139139073

About ethoxyethane;bis(iron(2+));tetrakis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);tetratetrafluoroborate

ethoxyethane;bis(iron(2+));tetrakis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);tetratetrafluoroborate (PubChem CID 139139073) has the molecular formula C80H70B4F16Fe2N20O and a molecular weight of 1786.48 g/mol. Its IUPAC name is ethoxyethane;bis(iron(2+));tetrakis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);tetratetrafluoroborate.

Molecular Properties

• Compound Name: ethoxyethane;bis(iron(2+));tetrakis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);tetratetrafluoroborate
• PubChem CID: 139139073
• Molecular Formula: C80H70B4F16Fe2N20O
• Molecular Weight: 1786.48 g/mol
• Exact Mass: 1786.49
• IUPAC Name: ethoxyethane;bis(iron(2+));tetrakis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);tetratetrafluoroborate
• SMILES: C(=C/c1cc(-n2cccn2)nc(-n2cccn2)c1)\c1ccccc1.C(=C/c1cc(-n2cccn2)nc(-n2cccn2)c1)\c1ccccc1.C(=C/c1cc(-n2cccn2)nc(-n2cccn2)c1)\c1ccccc1.C(=C/c1cc(-n2cccn2)nc(-n2cccn2)c1)\c1ccccc1.CCOCC.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].[Fe+2]
• InChI: InChI=1S/4C19H15N5.C4H10O.4BF4.2Fe/c4*1-2-6-16(7-3-1)8-9-17-14-18(23-12-4-10-20-23)22-19(15-17)24-13-5-11-21-24;1-3-5-4-2;4*2-1(3,4)5;;/h4*1-15H;3-4H2,1-2H3;;;;;;/q;;;;;4*-1;2*+2/b4*9-8+
• InChIKey: WSMKBPUWGKBYIW-QDGVLYFESA-N
• XLogP: 20.73
• TPSA: 203.35 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1786.48
LogP ≤ 5	20.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethoxyethane;bis(iron(2+));tetrakis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);tetratetrafluoroborate?

The IUPAC name of ethoxyethane;bis(iron(2+));tetrakis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);tetratetrafluoroborate (CID 139139073) is ethoxyethane;bis(iron(2+));tetrakis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);tetratetrafluoroborate.

What is the SMILES notation for ethoxyethane;bis(iron(2+));tetrakis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);tetratetrafluoroborate?

The canonical SMILES for ethoxyethane;bis(iron(2+));tetrakis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);tetratetrafluoroborate is C(=C/c1cc(-n2cccn2)nc(-n2cccn2)c1)\c1ccccc1.C(=C/c1cc(-n2cccn2)nc(-n2cccn2)c1)\c1ccccc1.C(=C/c1cc(-n2cccn2)nc(-n2cccn2)c1)\c1ccccc1.C(=C/c1cc(-n2cccn2)nc(-n2cccn2)c1)\c1ccccc1.CCOCC.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].[Fe+2].

What is the InChIKey of ethoxyethane;bis(iron(2+));tetrakis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);tetratetrafluoroborate?

The InChIKey is WSMKBPUWGKBYIW-QDGVLYFESA-N. The full InChI is InChI=1S/4C19H15N5.C4H10O.4BF4.2Fe/c4*1-2-6-16(7-3-1)8-9-17-14-18(23-12-4-10-20-23)22-19(15-17)24-13-5-11-21-24;1-3-5-4-2;4*2-1(3,4)5;;/h4*1-15H;3-4H2,1-2H3;;;;;;/q;;;;;4*-1;2*+2/b4*9-8+;;;;;;;.

What are the key properties of ethoxyethane;bis(iron(2+));tetrakis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);tetratetrafluoroborate?

ethoxyethane;bis(iron(2+));tetrakis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);tetratetrafluoroborate has a molecular weight of 1786.48 g/mol, XLogP of 20.73, 18 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for ethoxyethane;bis(iron(2+));tetrakis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);tetratetrafluoroborate is sourced from PubChem (CID 139139073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).