iron(2+);bis((4S)-4-methyl-1,3-dioxolan-2-one);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate

C46H42B2F8FeN10O6 — CID 139139070

About iron(2+);bis((4S)-4-methyl-1,3-dioxolan-2-one);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate

iron(2+);bis((4S)-4-methyl-1,3-dioxolan-2-one);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate (PubChem CID 139139070) has the molecular formula C46H42B2F8FeN10O6 and a molecular weight of 1060.36 g/mol. Its IUPAC name is iron(2+);bis((4S)-4-methyl-1,3-dioxolan-2-one);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate.

Molecular Properties

• Compound Name: iron(2+);bis((4S)-4-methyl-1,3-dioxolan-2-one);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate
• PubChem CID: 139139070
• Molecular Formula: C46H42B2F8FeN10O6
• Molecular Weight: 1060.36 g/mol
• Exact Mass: 1060.27
• IUPAC Name: iron(2+);bis((4S)-4-methyl-1,3-dioxolan-2-one);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate
• SMILES: C(=C/c1cc(-n2cccn2)nc(-n2cccn2)c1)\c1ccccc1.C(=C/c1cc(-n2cccn2)nc(-n2cccn2)c1)\c1ccccc1.C[C@H]1COC(=O)O1.C[C@H]1COC(=O)O1.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2]
• InChI: InChI=1S/2C19H15N5.2C4H6O3.2BF4.Fe/c2*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;2*1-3-2-6-4(5)7-3;2*2-1(3,4)5;/h2*1-15H;2*3H,2H2,1H3;;;/q;;;;2*-1;+2/b2*9-8+;;;;;/t;;2*3-;;;/m..00.../s1
• InChIKey: DZVCRQXNHHRHSM-CGSCQPCDSA-N
• XLogP: 10.93
• TPSA: 168.12 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.36
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iron(2+);bis((4S)-4-methyl-1,3-dioxolan-2-one);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate?

The IUPAC name of iron(2+);bis((4S)-4-methyl-1,3-dioxolan-2-one);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate (CID 139139070) is iron(2+);bis((4S)-4-methyl-1,3-dioxolan-2-one);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate.

What is the SMILES notation for iron(2+);bis((4S)-4-methyl-1,3-dioxolan-2-one);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate?

The canonical SMILES for iron(2+);bis((4S)-4-methyl-1,3-dioxolan-2-one);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate is C(=C/c1cc(-n2cccn2)nc(-n2cccn2)c1)\c1ccccc1.C(=C/c1cc(-n2cccn2)nc(-n2cccn2)c1)\c1ccccc1.C[C@H]1COC(=O)O1.C[C@H]1COC(=O)O1.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].

What is the InChIKey of iron(2+);bis((4S)-4-methyl-1,3-dioxolan-2-one);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate?

The InChIKey is DZVCRQXNHHRHSM-CGSCQPCDSA-N. The full InChI is InChI=1S/2C19H15N5.2C4H6O3.2BF4.Fe/c2*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;2*1-3-2-6-4(5)7-3;2*2-1(3,4)5;/h2*1-15H;2*3H,2H2,1H3;;;/q;;;;2*-1;+2/b2*9-8+;;;;;/t;;2*3-;;;/m..00.../s1.

What are the key properties of iron(2+);bis((4S)-4-methyl-1,3-dioxolan-2-one);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate?

iron(2+);bis((4S)-4-methyl-1,3-dioxolan-2-one);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate has a molecular weight of 1060.36 g/mol, XLogP of 10.93, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for iron(2+);bis((4S)-4-methyl-1,3-dioxolan-2-one);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate is sourced from PubChem (CID 139139070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).