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

C40H46F12NO8P — CID 53342409

IUPACbis[[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
SMILESFC(F)(F)c1ccc(C[NH2+]Cc2ccc(C(F)(F)F)cc2)cc1.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C24H32O8.C16H13F6N.F6P/c1-2-6-22-21(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;17-15(18,19)13-5-1-11(2-6-13)9-23-10-12-3-7-14(8-4-12)16(20,21)22;1-7(2,3,4,5)6/h1-8H,9-20H2;1-8,23H,9-10H2;/q;;-1/p+1
InChIKeyOESAITNUZAIPCU-UHFFFAOYSA-O
MW927.76 g/mol
LogP10.35
Rot. Bonds4

About 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

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 (PubChem CID 53342409) has the molecular formula C40H46F12NO8P and a molecular weight of 927.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis[[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
PubChem CID53342409
Molecular FormulaC40H46F12NO8P
Molecular Weight927.76 g/mol
Exact Mass927.28
IUPAC Namebis[[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
SMILESFC(F)(F)c1ccc(C[NH2+]Cc2ccc(C(F)(F)F)cc2)cc1.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C24H32O8.C16H13F6N.F6P/c1-2-6-22-21(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;17-15(18,19)13-5-1-11(2-6-13)9-23-10-12-3-7-14(8-4-12)16(20,21)22;1-7(2,3,4,5)6/h1-8H,9-20H2;1-8,23H,9-10H2;/q;;-1/p+1
InChIKeyOESAITNUZAIPCU-UHFFFAOYSA-O
XLogP10.35
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.76
LogP ≤ 510.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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CID 57403137
N-[[3,4-bis[(2,4-difluorophenyl)methoxy]phenyl]methyl]-1-cyclohexylmethanamine
CID 124134335
4,18-dimethoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine
CID 155565359
1-[4-[2-(4-phenylmethoxyphenyl)ethynyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 67186985
(2R)-4-[4-[2-(dibenzylamino)ethoxy]-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 71276972
4-[4-[2-(dibenzylamino)ethoxy]-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 78047512
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CID 139181669
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
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
Cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)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 139255110

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is FC(F)(F)c1ccc(C[NH2+]Cc2ccc(C(F)(F)F)cc2)cc1.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of 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?
The InChIKey is OESAITNUZAIPCU-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H32O8.C16H13F6N.F6P/c1-2-6-22-21(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;17-15(18,19)13-5-1-11(2-6-13)9-23-10-12-3-7-14(8-4-12)16(20,21)22;1-7(2,3,4,5)6/h1-8H,9-20H2;1-8,23H,9-10H2;/q;;-1/p+1.
What are the key properties of 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?
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 has a molecular weight of 927.76 g/mol, XLogP of 10.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53342409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).