(4-tert-butylphenyl)methyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate

C61H72F12NO8P3 — CID 11967703

About (4-tert-butylphenyl)methyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate

(4-tert-butylphenyl)methyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate (PubChem CID 11967703) has the molecular formula C61H72F12NO8P3 and a molecular weight of 1268.14 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate.

Molecular Properties

• Compound Name: (4-tert-butylphenyl)methyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate
• PubChem CID: 11967703
• Molecular Formula: C61H72F12NO8P3
• Molecular Weight: 1268.14 g/mol
• Exact Mass: 1267.43
• IUPAC Name: (4-tert-butylphenyl)methyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate
• SMILES: CC(C)(C)c1ccc(C[NH2+]Cc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
• InChI: InChI=1S/C37H39NP.C24H32O8.2F6P/c1-37(2,3)33-25-23-31(24-26-33)28-38-27-30-19-21-32(22-20-30)29-39(34-13-7-4-8-14-34,35-15-9-5-10-16-35)36-17-11-6-12-18-36;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;2*1-7(2,3,4,5)6/h4-26,38H,27-29H2,1-3H3;1-8H,9-20H2;;/q+1;;2*-1/p+1
• InChIKey: HZDFYKWPXQJWPB-UHFFFAOYSA-O
• XLogP: 16.49
• TPSA: 90.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1268.14
LogP ≤ 5	16.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate?

The IUPAC name of (4-tert-butylphenyl)methyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate (CID 11967703) is (4-tert-butylphenyl)methyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate.

What is the SMILES notation for (4-tert-butylphenyl)methyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate?

The canonical SMILES for (4-tert-butylphenyl)methyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate is CC(C)(C)c1ccc(C[NH2+]Cc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.

What is the InChIKey of (4-tert-butylphenyl)methyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate?

The InChIKey is HZDFYKWPXQJWPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H39NP.C24H32O8.2F6P/c1-37(2,3)33-25-23-31(24-26-33)28-38-27-30-19-21-32(22-20-30)29-39(34-13-7-4-8-14-34,35-15-9-5-10-16-35)36-17-11-6-12-18-36;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;2*1-7(2,3,4,5)6/h4-26,38H,27-29H2,1-3H3;1-8H,9-20H2;;/q+1;;2*-1/p+1.

What are the key properties of (4-tert-butylphenyl)methyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate?

(4-tert-butylphenyl)methyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate has a molecular weight of 1268.14 g/mol, XLogP of 16.49, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)methyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate is sourced from PubChem (CID 11967703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).