2-diethylphosphanylethyl(diethyl)phosphane;iron;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C42H36BF24FeP2- — CID 139052308

About 2-diethylphosphanylethyl(diethyl)phosphane;iron;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-diethylphosphanylethyl(diethyl)phosphane;iron;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139052308) has the molecular formula C42H36BF24FeP2- and a molecular weight of 1125.31 g/mol. Its IUPAC name is 2-diethylphosphanylethyl(diethyl)phosphane;iron;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 2-diethylphosphanylethyl(diethyl)phosphane;iron;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139052308
• Molecular Formula: C42H36BF24FeP2-
• Molecular Weight: 1125.31 g/mol
• Exact Mass: 1125.14
• IUPAC Name: 2-diethylphosphanylethyl(diethyl)phosphane;iron;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: CCP(CC)CCP(CC)CC.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[Fe]
• InChI: InChI=1S/C32H12BF24.C10H24P2.Fe/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-5-11(6-2)9-10-12(7-3)8-4;/h1-12H;5-10H2,1-4H3;/q-1
• InChIKey: IUYQHDZQGDVQCS-UHFFFAOYSA-N
• XLogP: 15.24
• TPSA: 0.00 Ų
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1125.31
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-diethylphosphanylethyl(diethyl)phosphane;iron;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 2-diethylphosphanylethyl(diethyl)phosphane;iron;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139052308) is 2-diethylphosphanylethyl(diethyl)phosphane;iron;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for 2-diethylphosphanylethyl(diethyl)phosphane;iron;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for 2-diethylphosphanylethyl(diethyl)phosphane;iron;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCP(CC)CCP(CC)CC.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[Fe].

What is the InChIKey of 2-diethylphosphanylethyl(diethyl)phosphane;iron;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is IUYQHDZQGDVQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C10H24P2.Fe/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-5-11(6-2)9-10-12(7-3)8-4;/h1-12H;5-10H2,1-4H3;/q-1;;.

What are the key properties of 2-diethylphosphanylethyl(diethyl)phosphane;iron;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

2-diethylphosphanylethyl(diethyl)phosphane;iron;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1125.31 g/mol, XLogP of 15.24, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-diethylphosphanylethyl(diethyl)phosphane;iron;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139052308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).