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

C72H88F18N2O16P2 — CID 53342766

IUPACbis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);[4-(trifluoromethyl)phenyl]methyl-[[4-[[[4-(trifluoromethyl)phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium;dihexafluorophosphate
SMILESFC(F)(F)c1ccc(C[NH2+]Cc2ccc(C[NH2+]Cc3ccc(C(F)(F)F)cc3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C24H22F6N2.2C24H32O8.2F6P/c25-23(26,27)21-9-5-19(6-10-21)15-31-13-17-1-2-18(4-3-17)14-32-16-20-7-11-22(12-8-20)24(28,29)30;2*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/h1-12,31-32H,13-16H2;2*1-8H,9-20H2;;/q;;;2*-1/p+2
InChIKeyRQGMAADSNZREBK-UHFFFAOYSA-P
MW1641.41 g/mol
LogP16.98
Rot. Bonds8

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

bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);[4-(trifluoromethyl)phenyl]methyl-[[4-[[[4-(trifluoromethyl)phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium;dihexafluorophosphate (PubChem CID 53342766) has the molecular formula C72H88F18N2O16P2 and a molecular weight of 1641.41 g/mol. Its IUPAC name is bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);[4-(trifluoromethyl)phenyl]methyl-[[4-[[[4-(trifluoromethyl)phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium;dihexafluorophosphate.

Molecular Properties

Compound Namebis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);[4-(trifluoromethyl)phenyl]methyl-[[4-[[[4-(trifluoromethyl)phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium;dihexafluorophosphate
PubChem CID53342766
Molecular FormulaC72H88F18N2O16P2
Molecular Weight1641.41 g/mol
Exact Mass1640.53
IUPAC Namebis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);[4-(trifluoromethyl)phenyl]methyl-[[4-[[[4-(trifluoromethyl)phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium;dihexafluorophosphate
SMILESFC(F)(F)c1ccc(C[NH2+]Cc2ccc(C[NH2+]Cc3ccc(C(F)(F)F)cc3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C24H22F6N2.2C24H32O8.2F6P/c25-23(26,27)21-9-5-19(6-10-21)15-31-13-17-1-2-18(4-3-17)14-32-16-20-7-11-22(12-8-20)24(28,29)30;2*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/h1-12,31-32H,13-16H2;2*1-8H,9-20H2;;/q;;;2*-1/p+2
InChIKeyRQGMAADSNZREBK-UHFFFAOYSA-P
XLogP16.98
TPSA180.90 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001641.41
LogP ≤ 516.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);[4-(trifluoromethyl)phenyl]methyl-[[4-[[[4-(trifluoromethyl)phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium;dihexafluorophosphate with MolForge

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Related Compounds

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
Dibenzylazanium;2,5,8,11,15,18,21,24-octaoxabicyclo[23.4.0]nonacosa-1(29),25,27-triene-12,14-dione;hexafluorophosphate
CID 139181669
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
Cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-methoxyphenyl)methyl]azanium;iron(2+);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 139255109
Bis[[4-(trifluoromethyl)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 53342409
(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
(3R)-3-(2-fluorophenoxy)-3-(3-fluorophenyl)-N-methylpropan-1-amine;(3S)-3-(2-fluorophenoxy)-3-(3-fluorophenyl)-N-methylpropan-1-amine;3-(3-fluorophenoxy)-3-(3-fluorophenyl)propan-1-amine;(3R)-3-(3-fluorophenoxy)-3-(3-fluorophenyl)propan-1-amine;(3S)-3-(3-fluorophenoxy)-3-(3-fluorophenyl)propan-1-amine;3-(3-fluorophenyl)-3-(2-methoxyphenoxy)propan-1-amine
CID 160895959
(3,5-Difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium hexafluorophosphate
CID 10941670
Benzyl-[(29,30,31,32-tetradeuterio-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methyl]azanium hexafluorophosphate
CID 11018008

Frequently Asked Questions

What is the IUPAC name of bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);[4-(trifluoromethyl)phenyl]methyl-[[4-[[[4-(trifluoromethyl)phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium;dihexafluorophosphate?
The IUPAC name of bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);[4-(trifluoromethyl)phenyl]methyl-[[4-[[[4-(trifluoromethyl)phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium;dihexafluorophosphate (CID 53342766) is bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);[4-(trifluoromethyl)phenyl]methyl-[[4-[[[4-(trifluoromethyl)phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium;dihexafluorophosphate.
What is the SMILES notation for bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);[4-(trifluoromethyl)phenyl]methyl-[[4-[[[4-(trifluoromethyl)phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium;dihexafluorophosphate?
The canonical SMILES for bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);[4-(trifluoromethyl)phenyl]methyl-[[4-[[[4-(trifluoromethyl)phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium;dihexafluorophosphate is FC(F)(F)c1ccc(C[NH2+]Cc2ccc(C[NH2+]Cc3ccc(C(F)(F)F)cc3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);[4-(trifluoromethyl)phenyl]methyl-[[4-[[[4-(trifluoromethyl)phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium;dihexafluorophosphate?
The InChIKey is RQGMAADSNZREBK-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H22F6N2.2C24H32O8.2F6P/c25-23(26,27)21-9-5-19(6-10-21)15-31-13-17-1-2-18(4-3-17)14-32-16-20-7-11-22(12-8-20)24(28,29)30;2*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/h1-12,31-32H,13-16H2;2*1-8H,9-20H2;;/q;;;2*-1/p+2.
What are the key properties of bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);[4-(trifluoromethyl)phenyl]methyl-[[4-[[[4-(trifluoromethyl)phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium;dihexafluorophosphate?
bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);[4-(trifluoromethyl)phenyl]methyl-[[4-[[[4-(trifluoromethyl)phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium;dihexafluorophosphate has a molecular weight of 1641.41 g/mol, XLogP of 16.98, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);[4-(trifluoromethyl)phenyl]methyl-[[4-[[[4-(trifluoromethyl)phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium;dihexafluorophosphate is sourced from PubChem (CID 53342766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).