(3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate

C60H76F6NO8PS — CID 11251785

IUPAC(3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate
SMILESCC(C)(C)c1cc(C[NH2+]CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C36H43NS.C24H32O8.F6P/c1-34(2,3)32-24-28(25-33(26-32)35(4,5)6)27-37-22-23-38-36(29-16-10-7-11-17-29,30-18-12-8-13-19-30)31-20-14-9-15-21-31;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/h7-21,24-26,37H,22-23,27H2,1-6H3;1-8H,9-20H2;/q;;-1/p+1
InChIKeyHVADTQCJDANCLE-UHFFFAOYSA-O
MW1116.30 g/mol
LogP14.43
Rot. Bonds9

About (3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate

(3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate (PubChem CID 11251785) has the molecular formula C60H76F6NO8PS and a molecular weight of 1116.30 g/mol. Its IUPAC name is (3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate.

Molecular Properties

Compound Name(3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate
PubChem CID11251785
Molecular FormulaC60H76F6NO8PS
Molecular Weight1116.30 g/mol
Exact Mass1115.49
IUPAC Name(3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate
SMILESCC(C)(C)c1cc(C[NH2+]CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C36H43NS.C24H32O8.F6P/c1-34(2,3)32-24-28(25-33(26-32)35(4,5)6)27-37-22-23-38-36(29-16-10-7-11-17-29,30-18-12-8-13-19-30)31-20-14-9-15-21-31;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/h7-21,24-26,37H,22-23,27H2,1-6H3;1-8H,9-20H2;/q;;-1/p+1
InChIKeyHVADTQCJDANCLE-UHFFFAOYSA-O
XLogP14.43
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001116.30
LogP ≤ 514.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Bis[[4-[3-[2-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propylsulfanyl]acetyl]oxypropoxy]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
CID 139251879
(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
(3,5-Ditert-butylphenyl)methyl-(3-trityloxypropyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate
CID 11309274
N-[(4-tert-butylphenyl)methyl]-1-[4-[(diethoxyphosphorylamino)methyl]phenyl]methanamine;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;pentafluoro-lambda5-phosphane;hydrofluoride
CID 11378166
(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
CID 11961722
CID 11961722
(4-tert-butylphenyl)methyl-[[4-[(Z)-1-phenylprop-1-en-2-yl]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;hexafluorophosphate
CID 25270010
(3,5-dimethylphenyl)methyl-[[4-[(Z)-1-phenylprop-1-en-2-yl]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;hexafluorophosphate
CID 25270345
(3,5-Dimethylphenyl)methyl-[(4-prop-2-enoxyphenyl)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;hexafluorophosphate
CID 46934751
28,36-Dimethyl-6,9,12,19,22,25,39,42,45,52,55,58-dodecaoxa-3,61-dithia-28,36-diazapentacyclo[61.3.1.130,34.013,18.046,51]octahexaconta-1(67),13,15,17,30(68),31,33,46,48,50,63,65-dodecaene
CID 101741813

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate?
The IUPAC name of (3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate (CID 11251785) is (3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate.
What is the SMILES notation for (3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate?
The canonical SMILES for (3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate is CC(C)(C)c1cc(C[NH2+]CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of (3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate?
The InChIKey is HVADTQCJDANCLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H43NS.C24H32O8.F6P/c1-34(2,3)32-24-28(25-33(26-32)35(4,5)6)27-37-22-23-38-36(29-16-10-7-11-17-29,30-18-12-8-13-19-30)31-20-14-9-15-21-31;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/h7-21,24-26,37H,22-23,27H2,1-6H3;1-8H,9-20H2;/q;;-1/p+1.
What are the key properties of (3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate?
(3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate has a molecular weight of 1116.30 g/mol, XLogP of 14.43, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate is sourced from PubChem (CID 11251785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).