tris(2,3,4,5,6-pentafluorophenyl)-(4-triethylphosphaniumylbutoxy)boranuide

C28H23BF15OP — CID 102286522

IUPACtris(2,3,4,5,6-pentafluorophenyl)-(4-triethylphosphaniumylbutoxy)boranuide
SMILESCC[P+](CC)(CC)CCCCO[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C28H23BF15OP/c1-4-46(5-2,6-3)10-8-7-9-45-29(11-14(30)20(36)26(42)21(37)15(11)31,12-16(32)22(38)27(43)23(39)17(12)33)13-18(34)24(40)28(44)25(41)19(13)35/h4-10H2,1-3H3
InChIKeyRPJRVXMUMHSJHE-UHFFFAOYSA-N
MW702.25 g/mol
LogP7.61
Rot. Bonds12

About tris(2,3,4,5,6-pentafluorophenyl)-(4-triethylphosphaniumylbutoxy)boranuide

tris(2,3,4,5,6-pentafluorophenyl)-(4-triethylphosphaniumylbutoxy)boranuide (PubChem CID 102286522) has the molecular formula C28H23BF15OP and a molecular weight of 702.25 g/mol. Its IUPAC name is tris(2,3,4,5,6-pentafluorophenyl)-(4-triethylphosphaniumylbutoxy)boranuide.

Molecular Properties

Compound Nametris(2,3,4,5,6-pentafluorophenyl)-(4-triethylphosphaniumylbutoxy)boranuide
PubChem CID102286522
Molecular FormulaC28H23BF15OP
Molecular Weight702.25 g/mol
Exact Mass702.13
IUPAC Nametris(2,3,4,5,6-pentafluorophenyl)-(4-triethylphosphaniumylbutoxy)boranuide
SMILESCC[P+](CC)(CC)CCCCO[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C28H23BF15OP/c1-4-46(5-2,6-3)10-8-7-9-45-29(11-14(30)20(36)26(42)21(37)15(11)31,12-16(32)22(38)27(43)23(39)17(12)33)13-18(34)24(40)28(44)25(41)19(13)35/h4-10H2,1-3H3
InChIKeyRPJRVXMUMHSJHE-UHFFFAOYSA-N
XLogP7.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.25
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(2,3,4,5,6-pentafluorophenyl)-(4-triethylphosphaniumylbutoxy)boranuide?
The IUPAC name of tris(2,3,4,5,6-pentafluorophenyl)-(4-triethylphosphaniumylbutoxy)boranuide (CID 102286522) is tris(2,3,4,5,6-pentafluorophenyl)-(4-triethylphosphaniumylbutoxy)boranuide.
What is the SMILES notation for tris(2,3,4,5,6-pentafluorophenyl)-(4-triethylphosphaniumylbutoxy)boranuide?
The canonical SMILES for tris(2,3,4,5,6-pentafluorophenyl)-(4-triethylphosphaniumylbutoxy)boranuide is CC[P+](CC)(CC)CCCCO[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of tris(2,3,4,5,6-pentafluorophenyl)-(4-triethylphosphaniumylbutoxy)boranuide?
The InChIKey is RPJRVXMUMHSJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BF15OP/c1-4-46(5-2,6-3)10-8-7-9-45-29(11-14(30)20(36)26(42)21(37)15(11)31,12-16(32)22(38)27(43)23(39)17(12)33)13-18(34)24(40)28(44)25(41)19(13)35/h4-10H2,1-3H3.
What are the key properties of tris(2,3,4,5,6-pentafluorophenyl)-(4-triethylphosphaniumylbutoxy)boranuide?
tris(2,3,4,5,6-pentafluorophenyl)-(4-triethylphosphaniumylbutoxy)boranuide has a molecular weight of 702.25 g/mol, XLogP of 7.61, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3,4,5,6-pentafluorophenyl)-(4-triethylphosphaniumylbutoxy)boranuide is sourced from PubChem (CID 102286522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).