butyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphanium

C28H21F39P+ — CID 101408345

About butyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphanium

butyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphanium (PubChem CID 101408345) has the molecular formula C28H21F39P+ and a molecular weight of 1129.37 g/mol. Its IUPAC name is butyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphanium.

Molecular Properties

• Compound Name: butyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphanium
• PubChem CID: 101408345
• Molecular Formula: C28H21F39P+
• Molecular Weight: 1129.37 g/mol
• Exact Mass: 1129.08
• IUPAC Name: butyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphanium
• SMILES: CCCC[P+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C28H21F39P/c1-2-3-7-68(8-4-11(29,30)14(35,36)17(41,42)20(47,48)23(53,54)26(59,60)61,9-5-12(31,32)15(37,38)18(43,44)21(49,50)24(55,56)27(62,63)64)10-6-13(33,34)16(39,40)19(45,46)22(51,52)25(57,58)28(65,66)67/h2-10H2,1H3/q+1
• InChIKey: PEJCAMAUWYKMOH-UHFFFAOYSA-N
• XLogP: 16.19
• TPSA: 0.00 Ų
• Rotatable Bonds: 24
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.37
LogP ≤ 5	16.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphanium?

The IUPAC name of butyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphanium (CID 101408345) is butyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphanium.

What is the SMILES notation for butyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphanium?

The canonical SMILES for butyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphanium is CCCC[P+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of butyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphanium?

The InChIKey is PEJCAMAUWYKMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F39P/c1-2-3-7-68(8-4-11(29,30)14(35,36)17(41,42)20(47,48)23(53,54)26(59,60)61,9-5-12(31,32)15(37,38)18(43,44)21(49,50)24(55,56)27(62,63)64)10-6-13(33,34)16(39,40)19(45,46)22(51,52)25(57,58)28(65,66)67/h2-10H2,1H3/q+1.

What are the key properties of butyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphanium?

butyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphanium has a molecular weight of 1129.37 g/mol, XLogP of 16.19, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for butyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphanium is sourced from PubChem (CID 101408345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).