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

C30H27BF15OP — CID 101394626

IUPAC4-ditert-butylphosphaniumylbutoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC(C)(C)[PH+](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)C(C)(C)C
InChIInChI=1S/C30H26BF15OP/c1-29(2,3)48(30(4,5)6)10-8-7-9-47-31(11-14(32)20(38)26(44)21(39)15(11)33,12-16(34)22(40)27(45)23(41)17(12)35)13-18(36)24(42)28(46)25(43)19(13)37/h7-10H2,1-6H3/q-1/p+1
InChIKeyXAZFZJHNXPHUNE-UHFFFAOYSA-O
MW730.30 g/mol
LogP8.35
Rot. Bonds9

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

4-ditert-butylphosphaniumylbutoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 101394626) has the molecular formula C30H27BF15OP and a molecular weight of 730.30 g/mol. Its IUPAC name is 4-ditert-butylphosphaniumylbutoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name4-ditert-butylphosphaniumylbutoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID101394626
Molecular FormulaC30H27BF15OP
Molecular Weight730.30 g/mol
Exact Mass730.17
IUPAC Name4-ditert-butylphosphaniumylbutoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC(C)(C)[PH+](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)C(C)(C)C
InChIInChI=1S/C30H26BF15OP/c1-29(2,3)48(30(4,5)6)10-8-7-9-47-31(11-14(32)20(38)26(44)21(39)15(11)33,12-16(34)22(40)27(45)23(41)17(12)35)13-18(36)24(42)28(46)25(43)19(13)37/h7-10H2,1-6H3/q-1/p+1
InChIKeyXAZFZJHNXPHUNE-UHFFFAOYSA-O
XLogP8.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.30
LogP ≤ 58.35
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 4-ditert-butylphosphaniumylbutoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of 4-ditert-butylphosphaniumylbutoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 101394626) is 4-ditert-butylphosphaniumylbutoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for 4-ditert-butylphosphaniumylbutoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for 4-ditert-butylphosphaniumylbutoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide is CC(C)(C)[PH+](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)C(C)(C)C.
What is the InChIKey of 4-ditert-butylphosphaniumylbutoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is XAZFZJHNXPHUNE-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H26BF15OP/c1-29(2,3)48(30(4,5)6)10-8-7-9-47-31(11-14(32)20(38)26(44)21(39)15(11)33,12-16(34)22(40)27(45)23(41)17(12)35)13-18(36)24(42)28(46)25(43)19(13)37/h7-10H2,1-6H3/q-1/p+1.
What are the key properties of 4-ditert-butylphosphaniumylbutoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
4-ditert-butylphosphaniumylbutoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 730.30 g/mol, XLogP of 8.35, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ditert-butylphosphaniumylbutoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 101394626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).