tris((2Z)-2-[(4-butoxy-2,3,5,6-tetrafluorophenyl)-pyrrol-1-id-2-ylmethylidene]pyrrole);iron(3+)

C57H45F12FeN6O3 — CID 139173273

About tris((2Z)-2-[(4-butoxy-2,3,5,6-tetrafluorophenyl)-pyrrol-1-id-2-ylmethylidene]pyrrole);iron(3+)

tris((2Z)-2-[(4-butoxy-2,3,5,6-tetrafluorophenyl)-pyrrol-1-id-2-ylmethylidene]pyrrole);iron(3+) (PubChem CID 139173273) has the molecular formula C57H45F12FeN6O3 and a molecular weight of 1145.85 g/mol. Its IUPAC name is tris((2Z)-2-[(4-butoxy-2,3,5,6-tetrafluorophenyl)-pyrrol-1-id-2-ylmethylidene]pyrrole);iron(3+).

Molecular Properties

• Compound Name: tris((2Z)-2-[(4-butoxy-2,3,5,6-tetrafluorophenyl)-pyrrol-1-id-2-ylmethylidene]pyrrole);iron(3+)
• PubChem CID: 139173273
• Molecular Formula: C57H45F12FeN6O3
• Molecular Weight: 1145.85 g/mol
• Exact Mass: 1145.27
• IUPAC Name: tris((2Z)-2-[(4-butoxy-2,3,5,6-tetrafluorophenyl)-pyrrol-1-id-2-ylmethylidene]pyrrole);iron(3+)
• SMILES: CCCCOc1c(F)c(F)c(/C(=C2\C=CC=N2)c2ccc[n-]2)c(F)c1F.CCCCOc1c(F)c(F)c(/C(=C2\C=CC=N2)c2ccc[n-]2)c(F)c1F.CCCCOc1c(F)c(F)c(/C(=C2\C=CC=N2)c2ccc[n-]2)c(F)c1F.[Fe+3]
• InChI: InChI=1S/3C19H15F4N2O.Fe/c3*1-2-3-10-26-19-17(22)15(20)14(16(21)18(19)23)13(11-6-4-8-24-11)12-7-5-9-25-12;/h3*4-9H,2-3,10H2,1H3;/q3*-1;+3/b3*13-11+
• InChIKey: SUJGVMMKALSXSK-PJYAFCPVSA-N
• XLogP: 14.33
• TPSA: 107.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1145.85
LogP ≤ 5	14.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris((2Z)-2-[(4-butoxy-2,3,5,6-tetrafluorophenyl)-pyrrol-1-id-2-ylmethylidene]pyrrole);iron(3+)?

The IUPAC name of tris((2Z)-2-[(4-butoxy-2,3,5,6-tetrafluorophenyl)-pyrrol-1-id-2-ylmethylidene]pyrrole);iron(3+) (CID 139173273) is tris((2Z)-2-[(4-butoxy-2,3,5,6-tetrafluorophenyl)-pyrrol-1-id-2-ylmethylidene]pyrrole);iron(3+).

What is the SMILES notation for tris((2Z)-2-[(4-butoxy-2,3,5,6-tetrafluorophenyl)-pyrrol-1-id-2-ylmethylidene]pyrrole);iron(3+)?

The canonical SMILES for tris((2Z)-2-[(4-butoxy-2,3,5,6-tetrafluorophenyl)-pyrrol-1-id-2-ylmethylidene]pyrrole);iron(3+) is CCCCOc1c(F)c(F)c(/C(=C2\C=CC=N2)c2ccc[n-]2)c(F)c1F.CCCCOc1c(F)c(F)c(/C(=C2\C=CC=N2)c2ccc[n-]2)c(F)c1F.CCCCOc1c(F)c(F)c(/C(=C2\C=CC=N2)c2ccc[n-]2)c(F)c1F.[Fe+3].

What is the InChIKey of tris((2Z)-2-[(4-butoxy-2,3,5,6-tetrafluorophenyl)-pyrrol-1-id-2-ylmethylidene]pyrrole);iron(3+)?

The InChIKey is SUJGVMMKALSXSK-PJYAFCPVSA-N. The full InChI is InChI=1S/3C19H15F4N2O.Fe/c3*1-2-3-10-26-19-17(22)15(20)14(16(21)18(19)23)13(11-6-4-8-24-11)12-7-5-9-25-12;/h3*4-9H,2-3,10H2,1H3;/q3*-1;+3/b3*13-11+;.

What are the key properties of tris((2Z)-2-[(4-butoxy-2,3,5,6-tetrafluorophenyl)-pyrrol-1-id-2-ylmethylidene]pyrrole);iron(3+)?

tris((2Z)-2-[(4-butoxy-2,3,5,6-tetrafluorophenyl)-pyrrol-1-id-2-ylmethylidene]pyrrole);iron(3+) has a molecular weight of 1145.85 g/mol, XLogP of 14.33, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tris((2Z)-2-[(4-butoxy-2,3,5,6-tetrafluorophenyl)-pyrrol-1-id-2-ylmethylidene]pyrrole);iron(3+) is sourced from PubChem (CID 139173273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).