(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;bromide;hexafluorophosphate

C61H72BrF6NO8P2 — CID 11768390

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;bromide;hexafluorophosphate

(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;bromide;hexafluorophosphate (PubChem CID 11768390) has the molecular formula C61H72BrF6NO8P2 and a molecular weight of 1203.09 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;bromide;hexafluorophosphate.

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;bromide;hexafluorophosphate
• PubChem CID: 11768390
• Molecular Formula: C61H72BrF6NO8P2
• Molecular Weight: 1203.09 g/mol
• Exact Mass: 1201.38
• 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;bromide;hexafluorophosphate
• SMILES: CC(C)(C)c1ccc(C[NH2+]Cc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1.F[P-](F)(F)(F)(F)F.[Br-].c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
• InChI: InChI=1S/C37H39NP.C24H32O8.BrH.F6P/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;;1-7(2,3,4,5)6/h4-26,38H,27-29H2,1-3H3;1-8H,9-20H2;1H;/q+1;;;-1
• InChIKey: WVNCDCXPJRRFDA-UHFFFAOYSA-N
• XLogP: 10.11
• TPSA: 90.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1203.09
LogP ≤ 5	10.11
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;bromide;hexafluorophosphate?

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;bromide;hexafluorophosphate (CID 11768390) 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;bromide;hexafluorophosphate.

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;bromide;hexafluorophosphate?

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;bromide;hexafluorophosphate is CC(C)(C)c1ccc(C[NH2+]Cc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1.F[P-](F)(F)(F)(F)F.[Br-].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;bromide;hexafluorophosphate?

The InChIKey is WVNCDCXPJRRFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39NP.C24H32O8.BrH.F6P/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;;1-7(2,3,4,5)6/h4-26,38H,27-29H2,1-3H3;1-8H,9-20H2;1H;/q+1;;;-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;bromide;hexafluorophosphate?

(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;bromide;hexafluorophosphate has a molecular weight of 1203.09 g/mol, XLogP of 10.11, 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;bromide;hexafluorophosphate is sourced from PubChem (CID 11768390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).