10,24-dioxa-3-azoniatricyclo[24.2.2.25,8]dotriaconta-1(29),5,7,26(30),27,31-hexaen-15,17-diyne;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate

C53H68F6NO10P — CID 71723654

IUPAC10,24-dioxa-3-azoniatricyclo[24.2.2.25,8]dotriaconta-1(29),5,7,26(30),27,31-hexaen-15,17-diyne;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate
SMILESC1#CCCCCCOCc2ccc(cc2)C[NH2+]Cc2ccc(cc2)COCCCCC#C1.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C29H35NO2.C24H32O8.F6P/c1-2-4-6-8-10-20-31-24-28-16-12-26(13-17-28)22-30-23-27-14-18-29(19-15-27)25-32-21-11-9-7-5-3-1;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/h12-19,30H,4,6-11,20-25H2;1-8H,9-20H2;/q;;-1/p+1
InChIKeyUBZRQKJLQLLECR-UHFFFAOYSA-O
MW1024.09 g/mol
LogP11.10
Rot. Bonds

About 10,24-dioxa-3-azoniatricyclo[24.2.2.25,8]dotriaconta-1(29),5,7,26(30),27,31-hexaen-15,17-diyne;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate

10,24-dioxa-3-azoniatricyclo[24.2.2.25,8]dotriaconta-1(29),5,7,26(30),27,31-hexaen-15,17-diyne;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 71723654) has the molecular formula C53H68F6NO10P and a molecular weight of 1024.09 g/mol. Its IUPAC name is 10,24-dioxa-3-azoniatricyclo[24.2.2.25,8]dotriaconta-1(29),5,7,26(30),27,31-hexaen-15,17-diyne;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 Name10,24-dioxa-3-azoniatricyclo[24.2.2.25,8]dotriaconta-1(29),5,7,26(30),27,31-hexaen-15,17-diyne;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 CID71723654
Molecular FormulaC53H68F6NO10P
Molecular Weight1024.09 g/mol
Exact Mass1023.45
IUPAC Name10,24-dioxa-3-azoniatricyclo[24.2.2.25,8]dotriaconta-1(29),5,7,26(30),27,31-hexaen-15,17-diyne;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate
SMILESC1#CCCCCCOCc2ccc(cc2)C[NH2+]Cc2ccc(cc2)COCCCCC#C1.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C29H35NO2.C24H32O8.F6P/c1-2-4-6-8-10-20-31-24-28-16-12-26(13-17-28)22-30-23-27-14-18-29(19-15-27)25-32-21-11-9-7-5-3-1;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/h12-19,30H,4,6-11,20-25H2;1-8H,9-20H2;/q;;-1/p+1
InChIKeyUBZRQKJLQLLECR-UHFFFAOYSA-O
XLogP11.10
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001024.09
LogP ≤ 511.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 10,24-dioxa-3-azoniatricyclo[24.2.2.25,8]dotriaconta-1(29),5,7,26(30),27,31-hexaen-15,17-diyne;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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Frequently Asked Questions

What is the IUPAC name of 10,24-dioxa-3-azoniatricyclo[24.2.2.25,8]dotriaconta-1(29),5,7,26(30),27,31-hexaen-15,17-diyne;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 10,24-dioxa-3-azoniatricyclo[24.2.2.25,8]dotriaconta-1(29),5,7,26(30),27,31-hexaen-15,17-diyne;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 71723654) is 10,24-dioxa-3-azoniatricyclo[24.2.2.25,8]dotriaconta-1(29),5,7,26(30),27,31-hexaen-15,17-diyne;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 10,24-dioxa-3-azoniatricyclo[24.2.2.25,8]dotriaconta-1(29),5,7,26(30),27,31-hexaen-15,17-diyne;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 10,24-dioxa-3-azoniatricyclo[24.2.2.25,8]dotriaconta-1(29),5,7,26(30),27,31-hexaen-15,17-diyne;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 C1#CCCCCCOCc2ccc(cc2)C[NH2+]Cc2ccc(cc2)COCCCCC#C1.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of 10,24-dioxa-3-azoniatricyclo[24.2.2.25,8]dotriaconta-1(29),5,7,26(30),27,31-hexaen-15,17-diyne;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 UBZRQKJLQLLECR-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H35NO2.C24H32O8.F6P/c1-2-4-6-8-10-20-31-24-28-16-12-26(13-17-28)22-30-23-27-14-18-29(19-15-27)25-32-21-11-9-7-5-3-1;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/h12-19,30H,4,6-11,20-25H2;1-8H,9-20H2;/q;;-1/p+1.
What are the key properties of 10,24-dioxa-3-azoniatricyclo[24.2.2.25,8]dotriaconta-1(29),5,7,26(30),27,31-hexaen-15,17-diyne;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate?
10,24-dioxa-3-azoniatricyclo[24.2.2.25,8]dotriaconta-1(29),5,7,26(30),27,31-hexaen-15,17-diyne;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 1024.09 g/mol, XLogP of 11.10, 0 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10,24-dioxa-3-azoniatricyclo[24.2.2.25,8]dotriaconta-1(29),5,7,26(30),27,31-hexaen-15,17-diyne;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 71723654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).