iron(2+);bis(4-[(Z)-2-(4-nitrophenyl)ethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate

C41H34B2F8FeN12O5 — CID 139137257

About iron(2+);bis(4-[(Z)-2-(4-nitrophenyl)ethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate

iron(2+);bis(4-[(Z)-2-(4-nitrophenyl)ethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate (PubChem CID 139137257) has the molecular formula C41H34B2F8FeN12O5 and a molecular weight of 1004.26 g/mol. Its IUPAC name is iron(2+);bis(4-[(Z)-2-(4-nitrophenyl)ethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate.

Molecular Properties

• Compound Name: iron(2+);bis(4-[(Z)-2-(4-nitrophenyl)ethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate
• PubChem CID: 139137257
• Molecular Formula: C41H34B2F8FeN12O5
• Molecular Weight: 1004.26 g/mol
• Exact Mass: 1004.22
• IUPAC Name: iron(2+);bis(4-[(Z)-2-(4-nitrophenyl)ethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate
• SMILES: CC(C)=O.F[B-](F)(F)F.F[B-](F)(F)F.O=[N+]([O-])c1ccc(/C=C\c2cc(-n3cccn3)nc(-n3cccn3)c2)cc1.O=[N+]([O-])c1ccc(/C=C\c2cc(-n3cccn3)nc(-n3cccn3)c2)cc1.[Fe+2]
• InChI: InChI=1S/2C19H14N6O2.C3H6O.2BF4.Fe/c2*26-25(27)17-7-5-15(6-8-17)3-4-16-13-18(23-11-1-9-20-23)22-19(14-16)24-12-2-10-21-24;1-3(2)4;2*2-1(3,4)5;/h2*1-14H;1-2H3;;;/q;;;2*-1;+2/b2*4-3-
• InChIKey: LDJQMFCPQYOEBD-JCSXPCGZSA-N
• XLogP: 10.26
• TPSA: 200.41 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.26
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iron(2+);bis(4-[(Z)-2-(4-nitrophenyl)ethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate?

The IUPAC name of iron(2+);bis(4-[(Z)-2-(4-nitrophenyl)ethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate (CID 139137257) is iron(2+);bis(4-[(Z)-2-(4-nitrophenyl)ethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate.

What is the SMILES notation for iron(2+);bis(4-[(Z)-2-(4-nitrophenyl)ethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate?

The canonical SMILES for iron(2+);bis(4-[(Z)-2-(4-nitrophenyl)ethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate is CC(C)=O.F[B-](F)(F)F.F[B-](F)(F)F.O=[N+]([O-])c1ccc(/C=C\c2cc(-n3cccn3)nc(-n3cccn3)c2)cc1.O=[N+]([O-])c1ccc(/C=C\c2cc(-n3cccn3)nc(-n3cccn3)c2)cc1.[Fe+2].

What is the InChIKey of iron(2+);bis(4-[(Z)-2-(4-nitrophenyl)ethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate?

The InChIKey is LDJQMFCPQYOEBD-JCSXPCGZSA-N. The full InChI is InChI=1S/2C19H14N6O2.C3H6O.2BF4.Fe/c2*26-25(27)17-7-5-15(6-8-17)3-4-16-13-18(23-11-1-9-20-23)22-19(14-16)24-12-2-10-21-24;1-3(2)4;2*2-1(3,4)5;/h2*1-14H;1-2H3;;;/q;;;2*-1;+2/b2*4-3-;;;;.

What are the key properties of iron(2+);bis(4-[(Z)-2-(4-nitrophenyl)ethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate?

iron(2+);bis(4-[(Z)-2-(4-nitrophenyl)ethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate has a molecular weight of 1004.26 g/mol, XLogP of 10.26, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for iron(2+);bis(4-[(Z)-2-(4-nitrophenyl)ethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate is sourced from PubChem (CID 139137257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).