(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

C61H78F6NO9P — CID 11309274

IUPAC(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
SMILESCC(C)(C)c1cc(C[NH2+]CCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C37H45NO.C24H32O8.F6P/c1-35(2,3)33-25-29(26-34(27-33)36(4,5)6)28-38-23-16-24-39-37(30-17-10-7-11-18-30,31-19-12-8-13-20-31)32-21-14-9-15-22-32;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/h7-15,17-22,25-27,38H,16,23-24,28H2,1-6H3;1-8H,9-20H2;/q;;-1/p+1
InChIKeyVUNNTLJWLBWUET-UHFFFAOYSA-O
MW1114.25 g/mol
LogP14.11
Rot. Bonds10

About (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

(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 (PubChem CID 11309274) has the molecular formula C61H78F6NO9P and a molecular weight of 1114.25 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11309274
Molecular FormulaC61H78F6NO9P
Molecular Weight1114.25 g/mol
Exact Mass1113.53
IUPAC Name(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
SMILESCC(C)(C)c1cc(C[NH2+]CCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C37H45NO.C24H32O8.F6P/c1-35(2,3)33-25-29(26-34(27-33)36(4,5)6)28-38-23-16-24-39-37(30-17-10-7-11-18-30,31-19-12-8-13-20-31)32-21-14-9-15-22-32;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/h7-15,17-22,25-27,38H,16,23-24,28H2,1-6H3;1-8H,9-20H2;/q;;-1/p+1
InChIKeyVUNNTLJWLBWUET-UHFFFAOYSA-O
XLogP14.11
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.25
LogP ≤ 514.11
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

(3,5-Dimethylphenyl)methyl-(5-propanoyloxypentyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate
CID 71714308
Bis(acetonitrile);bis(dibenzylazanium);1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene;dihexafluorophosphate
CID 139039363
Benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;nitromethane;bis(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 139040119
Tetrakis(acetonitrile);bis(dibenzylazanium);1,21,28,48-tetramethyl-5,8,11,14,17,32,35,38,41,44,52,55,58,61,64,71,74,77,80,83-icosaoxatridecacyclo[46.38.6.02,47.04,45.018,31.020,29.021,68.022,27.028,67.049,86.051,84.065,70.087,92]dononaconta-2,4(45),18(31),19,22,24,26,29,46,49,51(84),65(70),66,68,85,87,89,91-octadecaene;dihexafluorophosphate
CID 139091537
Acetonitrile;benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene;dihexafluorophosphate
CID 139185069
Bis(5-acetyloxypentyl-[(3,5-dimethylphenyl)methyl]azanium);bis(2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene);dihexafluorophosphate
CID 139191151
(3,5-Dimethylphenyl)methyl-[(4-prop-2-ynoxyphenyl)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 139251880
[1-(Adamantan-1-YL)ethyl]({2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)amine
CID 3673196
1-(1-adamantyl)-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 4721548
1-(1-adamantyl)-N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 17216944
(1S)-1-(1-adamantyl)-N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 40479873
(1R)-1-(1-adamantyl)-N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 40479875

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)c1cc(C[NH2+]CCCOC(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-(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?
The InChIKey is VUNNTLJWLBWUET-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H45NO.C24H32O8.F6P/c1-35(2,3)33-25-29(26-34(27-33)36(4,5)6)28-38-23-16-24-39-37(30-17-10-7-11-18-30,31-19-12-8-13-20-31)32-21-14-9-15-22-32;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/h7-15,17-22,25-27,38H,16,23-24,28H2,1-6H3;1-8H,9-20H2;/q;;-1/p+1.
What are the key properties of (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?
(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 has a molecular weight of 1114.25 g/mol, XLogP of 14.11, 10 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-(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 is sourced from PubChem (CID 11309274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).