iron(2+);bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C44H30BF20Fe- — CID 175772039

About iron(2+);bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

iron(2+);bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 175772039) has the molecular formula C44H30BF20Fe- and a molecular weight of 1005.34 g/mol. Its IUPAC name is iron(2+);bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: iron(2+);bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 175772039
• Molecular Formula: C44H30BF20Fe-
• Molecular Weight: 1005.34 g/mol
• Exact Mass: 1005.15
• IUPAC Name: iron(2+);bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Fe+2]
• InChI: InChI=1S/C24BF20.2C10H15.Fe/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;2*1-6-7(2)9(4)10(5)8(6)3;/h;2*1-5H3;/q3*-1;+2
• InChIKey: SHEQHQYBOIJORN-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.34
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iron(2+);bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of iron(2+);bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 175772039) is iron(2+);bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for iron(2+);bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for iron(2+);bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Fe+2].

What is the InChIKey of iron(2+);bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is SHEQHQYBOIJORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.2C10H15.Fe/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;2*1-6-7(2)9(4)10(5)8(6)3;/h;2*1-5H3;/q3*-1;+2.

What are the key properties of iron(2+);bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

iron(2+);bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1005.34 g/mol, XLogP of 11.74, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for iron(2+);bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 175772039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).