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

C25H15F39P+ — CID 10219307

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

methyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphanium (PubChem CID 10219307) has the molecular formula C25H15F39P+ and a molecular weight of 1087.29 g/mol. Its IUPAC name is methyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphanium.

Molecular Properties

• Compound Name: methyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphanium
• PubChem CID: 10219307
• Molecular Formula: C25H15F39P+
• Molecular Weight: 1087.29 g/mol
• Exact Mass: 1087.03
• IUPAC Name: methyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphanium
• SMILES: C[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/C25H15F39P/c1-65(5-2-8(26,27)11(32,33)14(38,39)17(44,45)20(50,51)23(56,57)58,6-3-9(28,29)12(34,35)15(40,41)18(46,47)21(52,53)24(59,60)61)7-4-10(30,31)13(36,37)16(42,43)19(48,49)22(54,55)25(62,63)64/h2-7H2,1H3/q+1
• InChIKey: BTECSBCNGTXIFC-UHFFFAOYSA-N
• XLogP: 15.02
• TPSA: 0.00 Ų
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.29
LogP ≤ 5	15.02
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 methyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphanium?

The IUPAC name of methyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphanium (CID 10219307) is methyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphanium.

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

The canonical SMILES for methyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphanium is C[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 methyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphanium?

The InChIKey is BTECSBCNGTXIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F39P/c1-65(5-2-8(26,27)11(32,33)14(38,39)17(44,45)20(50,51)23(56,57)58,6-3-9(28,29)12(34,35)15(40,41)18(46,47)21(52,53)24(59,60)61)7-4-10(30,31)13(36,37)16(42,43)19(48,49)22(54,55)25(62,63)64/h2-7H2,1H3/q+1.

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

methyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphanium has a molecular weight of 1087.29 g/mol, XLogP of 15.02, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphanium is sourced from PubChem (CID 10219307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).