bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);10,31,45,66-tetraoxa-3,38-diazoniapentacyclo[66.2.2.25,8.233,36.240,43]octaheptaconta-1(71),5,7,33,35,40(74),41,43(73),68(72),69,75,77-dodecaen-19,21,54,56-tetrayne;dihexafluorophosphate

C120H164F12N2O20P2 — CID 71723656

IUPACbis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);10,31,45,66-tetraoxa-3,38-diazoniapentacyclo[66.2.2.25,8.233,36.240,43]octaheptaconta-1(71),5,7,33,35,40(74),41,43(73),68(72),69,75,77-dodecaen-19,21,54,56-tetrayne;dihexafluorophosphate
SMILESC1#CCCCCCCCCOCc2ccc(cc2)C[NH2+]Cc2ccc(cc2)COCCCCCCCCC#CC#CCCCCCCCCOCc2ccc(cc2)C[NH2+]Cc2ccc(cc2)COCCCCCCCCC#C1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C72H98N2O4.2C24H32O8.2F6P/c1-2-6-10-14-18-22-26-30-34-54-76-62-70-47-39-66(40-48-70)58-74-60-68-43-51-72(52-44-68)64-78-56-36-32-28-24-20-16-12-8-4-3-7-11-15-19-23-27-31-35-55-77-63-71-49-41-67(42-50-71)59-73-57-65-37-45-69(46-38-65)61-75-53-33-29-25-21-17-13-9-5-1;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/h37-52,73-74H,9-36,53-64H2;2*1-8H,9-20H2;;/q;;;2*-1/p+2
InChIKeyYNEYPAQINSNZOD-UHFFFAOYSA-P
MW2244.55 g/mol
LogP27.66
Rot. Bonds

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);10,31,45,66-tetraoxa-3,38-diazoniapentacyclo[66.2.2.25,8.233,36.240,43]octaheptaconta-1(71),5,7,33,35,40(74),41,43(73),68(72),69,75,77-dodecaen-19,21,54,56-tetrayne;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);10,31,45,66-tetraoxa-3,38-diazoniapentacyclo[66.2.2.25,8.233,36.240,43]octaheptaconta-1(71),5,7,33,35,40(74),41,43(73),68(72),69,75,77-dodecaen-19,21,54,56-tetrayne;dihexafluorophosphate (PubChem CID 71723656) has the molecular formula C120H164F12N2O20P2 and a molecular weight of 2244.55 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);10,31,45,66-tetraoxa-3,38-diazoniapentacyclo[66.2.2.25,8.233,36.240,43]octaheptaconta-1(71),5,7,33,35,40(74),41,43(73),68(72),69,75,77-dodecaen-19,21,54,56-tetrayne;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);10,31,45,66-tetraoxa-3,38-diazoniapentacyclo[66.2.2.25,8.233,36.240,43]octaheptaconta-1(71),5,7,33,35,40(74),41,43(73),68(72),69,75,77-dodecaen-19,21,54,56-tetrayne;dihexafluorophosphate
PubChem CID71723656
Molecular FormulaC120H164F12N2O20P2
Molecular Weight2244.55 g/mol
Exact Mass2243.12
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);10,31,45,66-tetraoxa-3,38-diazoniapentacyclo[66.2.2.25,8.233,36.240,43]octaheptaconta-1(71),5,7,33,35,40(74),41,43(73),68(72),69,75,77-dodecaen-19,21,54,56-tetrayne;dihexafluorophosphate
SMILESC1#CCCCCCCCCOCc2ccc(cc2)C[NH2+]Cc2ccc(cc2)COCCCCCCCCC#CC#CCCCCCCCCOCc2ccc(cc2)C[NH2+]Cc2ccc(cc2)COCCCCCCCCC#C1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C72H98N2O4.2C24H32O8.2F6P/c1-2-6-10-14-18-22-26-30-34-54-76-62-70-47-39-66(40-48-70)58-74-60-68-43-51-72(52-44-68)64-78-56-36-32-28-24-20-16-12-8-4-3-7-11-15-19-23-27-31-35-55-77-63-71-49-41-67(42-50-71)59-73-57-65-37-45-69(46-38-65)61-75-53-33-29-25-21-17-13-9-5-1;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/h37-52,73-74H,9-36,53-64H2;2*1-8H,9-20H2;;/q;;;2*-1/p+2
InChIKeyYNEYPAQINSNZOD-UHFFFAOYSA-P
XLogP27.66
TPSA217.82 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002244.55
LogP ≤ 527.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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);10,31,45,66-tetraoxa-3,38-diazoniapentacyclo[66.2.2.25,8.233,36.240,43]octaheptaconta-1(71),5,7,33,35,40(74),41,43(73),68(72),69,75,77-dodecaen-19,21,54,56-tetrayne;dihexafluorophosphate with MolForge

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Related Compounds

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
bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);(15E,40E)-10,21,35,46-tetraoxa-3,28-diazoniapentacyclo[46.2.2.25,8.223,26.230,33]octapentaconta-1(51),5,7,15,23,25,30(54),31,33(53),40,48(52),49,55,57-tetradecaene;dihexafluorophosphate
CID 11159272
3,10,13,16,19,26-hexaoxatetracyclo[26.2.2.04,9.020,25]dotriaconta-1(31),4,6,8,20,22,24,28(32),29-nonaene
CID 139077426
(19Z)-10,29-dioxa-3-azoniatricyclo[29.2.2.25,8]heptatriaconta-1(34),5,7,19,31(35),32,36-heptaene
CID 102108484
2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene
CID 13401373
2,5,8,15,22-pentaoxatricyclo[21.4.0.09,14]heptacosa-1(27),9,11,13,23,25-hexaen-17,19-diyne
CID 122228400
2,5,8,11,14,18-hexaoxabicyclo[17.4.0]tricosa-1(23),19,21-triene
CID 22411101
molecular iodine;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 139040495
2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
CID 585925
2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 161330562
2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene
CID 585932

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);10,31,45,66-tetraoxa-3,38-diazoniapentacyclo[66.2.2.25,8.233,36.240,43]octaheptaconta-1(71),5,7,33,35,40(74),41,43(73),68(72),69,75,77-dodecaen-19,21,54,56-tetrayne;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);10,31,45,66-tetraoxa-3,38-diazoniapentacyclo[66.2.2.25,8.233,36.240,43]octaheptaconta-1(71),5,7,33,35,40(74),41,43(73),68(72),69,75,77-dodecaen-19,21,54,56-tetrayne;dihexafluorophosphate (CID 71723656) 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);10,31,45,66-tetraoxa-3,38-diazoniapentacyclo[66.2.2.25,8.233,36.240,43]octaheptaconta-1(71),5,7,33,35,40(74),41,43(73),68(72),69,75,77-dodecaen-19,21,54,56-tetrayne;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);10,31,45,66-tetraoxa-3,38-diazoniapentacyclo[66.2.2.25,8.233,36.240,43]octaheptaconta-1(71),5,7,33,35,40(74),41,43(73),68(72),69,75,77-dodecaen-19,21,54,56-tetrayne;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);10,31,45,66-tetraoxa-3,38-diazoniapentacyclo[66.2.2.25,8.233,36.240,43]octaheptaconta-1(71),5,7,33,35,40(74),41,43(73),68(72),69,75,77-dodecaen-19,21,54,56-tetrayne;dihexafluorophosphate is C1#CCCCCCCCCOCc2ccc(cc2)C[NH2+]Cc2ccc(cc2)COCCCCCCCCC#CC#CCCCCCCCCOCc2ccc(cc2)C[NH2+]Cc2ccc(cc2)COCCCCCCCCC#C1.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);10,31,45,66-tetraoxa-3,38-diazoniapentacyclo[66.2.2.25,8.233,36.240,43]octaheptaconta-1(71),5,7,33,35,40(74),41,43(73),68(72),69,75,77-dodecaen-19,21,54,56-tetrayne;dihexafluorophosphate?
The InChIKey is YNEYPAQINSNZOD-UHFFFAOYSA-P. The full InChI is InChI=1S/C72H98N2O4.2C24H32O8.2F6P/c1-2-6-10-14-18-22-26-30-34-54-76-62-70-47-39-66(40-48-70)58-74-60-68-43-51-72(52-44-68)64-78-56-36-32-28-24-20-16-12-8-4-3-7-11-15-19-23-27-31-35-55-77-63-71-49-41-67(42-50-71)59-73-57-65-37-45-69(46-38-65)61-75-53-33-29-25-21-17-13-9-5-1;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/h37-52,73-74H,9-36,53-64H2;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);10,31,45,66-tetraoxa-3,38-diazoniapentacyclo[66.2.2.25,8.233,36.240,43]octaheptaconta-1(71),5,7,33,35,40(74),41,43(73),68(72),69,75,77-dodecaen-19,21,54,56-tetrayne;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);10,31,45,66-tetraoxa-3,38-diazoniapentacyclo[66.2.2.25,8.233,36.240,43]octaheptaconta-1(71),5,7,33,35,40(74),41,43(73),68(72),69,75,77-dodecaen-19,21,54,56-tetrayne;dihexafluorophosphate has a molecular weight of 2244.55 g/mol, XLogP of 27.66, 0 rotatable bonds, 2 hydrogen bond donors, and 20 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);10,31,45,66-tetraoxa-3,38-diazoniapentacyclo[66.2.2.25,8.233,36.240,43]octaheptaconta-1(71),5,7,33,35,40(74),41,43(73),68(72),69,75,77-dodecaen-19,21,54,56-tetrayne;dihexafluorophosphate is sourced from PubChem (CID 71723656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).