(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

C51H64F6NO8P — CID 25270010

IUPAC(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
SMILESC/C(=C/c1ccccc1)c1ccc(C[NH2+]Cc2ccc(C(C)(C)C)cc2)cc1.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C27H31N.C24H32O8.F6P/c1-21(18-22-8-6-5-7-9-22)25-14-10-23(11-15-25)19-28-20-24-12-16-26(17-13-24)27(2,3)4;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/h5-18,28H,19-20H2,1-4H3;1-8H,9-20H2;/q;;-1/p+1/b21-18-;;
InChIKeyIPPHEIIFNWNHSI-LUUCHEBKSA-O
MW964.03 g/mol
LogP12.17
Rot. Bonds6

About (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

(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 (PubChem CID 25270010) has the molecular formula C51H64F6NO8P and a molecular weight of 964.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25270010
Molecular FormulaC51H64F6NO8P
Molecular Weight964.03 g/mol
Exact Mass963.43
IUPAC Name(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
SMILESC/C(=C/c1ccccc1)c1ccc(C[NH2+]Cc2ccc(C(C)(C)C)cc2)cc1.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C27H31N.C24H32O8.F6P/c1-21(18-22-8-6-5-7-9-22)25-14-10-23(11-15-25)19-28-20-24-12-16-26(17-13-24)27(2,3)4;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/h5-18,28H,19-20H2,1-4H3;1-8H,9-20H2;/q;;-1/p+1/b21-18-;;
InChIKeyIPPHEIIFNWNHSI-LUUCHEBKSA-O
XLogP12.17
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.03
LogP ≤ 512.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C/c1ccccc1)c1ccc(C[NH2+]Cc2ccc(C(C)(C)C)cc2)cc1.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of (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?
The InChIKey is IPPHEIIFNWNHSI-LUUCHEBKSA-O. The full InChI is InChI=1S/C27H31N.C24H32O8.F6P/c1-21(18-22-8-6-5-7-9-22)25-14-10-23(11-15-25)19-28-20-24-12-16-26(17-13-24)27(2,3)4;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/h5-18,28H,19-20H2,1-4H3;1-8H,9-20H2;/q;;-1/p+1/b21-18-;;.
What are the key properties of (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?
(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 has a molecular weight of 964.03 g/mol, XLogP of 12.17, 6 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-[(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 is sourced from PubChem (CID 25270010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).