bis(6,9,12,15,18,29,32,35,38,41,52,55,58,61,64-pentadecaoxaheptacyclo[63.4.0.05,69.019,24.023,28.042,47.046,51]nonahexaconta-1(69),2,4,19,21,23,25,27,42,44,46,48,50,65,67-pentadecaene);tris(5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene);dodecahexafluorophosphate

C216H228F72N12O30P12 — CID 71308249

IUPACbis(6,9,12,15,18,29,32,35,38,41,52,55,58,61,64-pentadecaoxaheptacyclo[63.4.0.05,69.019,24.023,28.042,47.046,51]nonahexaconta-1(69),2,4,19,21,23,25,27,42,44,46,48,50,65,67-pentadecaene);tris(5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene);dodecahexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1cc2c3cccc(c3c1)OCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCO2.c1cc2c3cccc(c3c1)OCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCO2.c1cc2ccc1C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C2.c1cc2ccc1C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C2.c1cc2ccc1C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C2
InChIInChI=1S/2C54H66O15.3C36H32N4.12F6P/c2*1-7-43-44-8-2-14-50(43)65-38-32-59-26-20-56-22-28-61-34-40-67-52-16-5-12-48-47(52)11-6-18-54(48)69-42-36-63-30-24-57-23-29-62-35-41-68-53-17-4-9-45-46(53)10-3-15-51(45)66-39-33-60-27-21-55-19-25-58-31-37-64-49(44)13-1;3*1-2-30-4-3-29(1)25-37-17-9-33(10-18-37)35-13-21-39(22-14-35)27-31-5-7-32(8-6-31)28-40-23-15-36(16-24-40)34-11-19-38(26-30)20-12-34;12*1-7(2,3,4,5)6/h2*1-18H,19-42H2;3*1-24H,25-28H2;;;;;;;;;;;;/q;;3*+4;12*-1
InChIKeyROLRJLKBOAVDIY-UHFFFAOYSA-N
MW5211.80 g/mol
LogP70.59
Rot. Bonds

About bis(6,9,12,15,18,29,32,35,38,41,52,55,58,61,64-pentadecaoxaheptacyclo[63.4.0.05,69.019,24.023,28.042,47.046,51]nonahexaconta-1(69),2,4,19,21,23,25,27,42,44,46,48,50,65,67-pentadecaene);tris(5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene);dodecahexafluorophosphate

bis(6,9,12,15,18,29,32,35,38,41,52,55,58,61,64-pentadecaoxaheptacyclo[63.4.0.05,69.019,24.023,28.042,47.046,51]nonahexaconta-1(69),2,4,19,21,23,25,27,42,44,46,48,50,65,67-pentadecaene);tris(5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene);dodecahexafluorophosphate (PubChem CID 71308249) has the molecular formula C216H228F72N12O30P12 and a molecular weight of 5211.80 g/mol. Its IUPAC name is bis(6,9,12,15,18,29,32,35,38,41,52,55,58,61,64-pentadecaoxaheptacyclo[63.4.0.05,69.019,24.023,28.042,47.046,51]nonahexaconta-1(69),2,4,19,21,23,25,27,42,44,46,48,50,65,67-pentadecaene);tris(5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene);dodecahexafluorophosphate.

Molecular Properties

Compound Namebis(6,9,12,15,18,29,32,35,38,41,52,55,58,61,64-pentadecaoxaheptacyclo[63.4.0.05,69.019,24.023,28.042,47.046,51]nonahexaconta-1(69),2,4,19,21,23,25,27,42,44,46,48,50,65,67-pentadecaene);tris(5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene);dodecahexafluorophosphate
PubChem CID71308249
Molecular FormulaC216H228F72N12O30P12
Molecular Weight5211.80 g/mol
Exact Mass5209.24
IUPAC Namebis(6,9,12,15,18,29,32,35,38,41,52,55,58,61,64-pentadecaoxaheptacyclo[63.4.0.05,69.019,24.023,28.042,47.046,51]nonahexaconta-1(69),2,4,19,21,23,25,27,42,44,46,48,50,65,67-pentadecaene);tris(5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene);dodecahexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1cc2c3cccc(c3c1)OCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCO2.c1cc2c3cccc(c3c1)OCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCO2.c1cc2ccc1C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C2.c1cc2ccc1C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C2.c1cc2ccc1C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C2
InChIInChI=1S/2C54H66O15.3C36H32N4.12F6P/c2*1-7-43-44-8-2-14-50(43)65-38-32-59-26-20-56-22-28-61-34-40-67-52-16-5-12-48-47(52)11-6-18-54(48)69-42-36-63-30-24-57-23-29-62-35-41-68-53-17-4-9-45-46(53)10-3-15-51(45)66-39-33-60-27-21-55-19-25-58-31-37-64-49(44)13-1;3*1-2-30-4-3-29(1)25-37-17-9-33(10-18-37)35-13-21-39(22-14-35)27-31-5-7-32(8-6-31)28-40-23-15-36(16-24-40)34-11-19-38(26-30)20-12-34;12*1-7(2,3,4,5)6/h2*1-18H,19-42H2;3*1-24H,25-28H2;;;;;;;;;;;;/q;;3*+4;12*-1
InChIKeyROLRJLKBOAVDIY-UHFFFAOYSA-N
XLogP70.59
TPSA323.46 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds
Heavy Atoms342
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005211.80
LogP ≤ 570.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Analyze bis(6,9,12,15,18,29,32,35,38,41,52,55,58,61,64-pentadecaoxaheptacyclo[63.4.0.05,69.019,24.023,28.042,47.046,51]nonahexaconta-1(69),2,4,19,21,23,25,27,42,44,46,48,50,65,67-pentadecaene);tris(5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene);dodecahexafluorophosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(6,9,12,15,18,29,32,35,38,41,52,55,58,61,64-pentadecaoxaheptacyclo[63.4.0.05,69.019,24.023,28.042,47.046,51]nonahexaconta-1(69),2,4,19,21,23,25,27,42,44,46,48,50,65,67-pentadecaene);tris(5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene);dodecahexafluorophosphate?
The IUPAC name of bis(6,9,12,15,18,29,32,35,38,41,52,55,58,61,64-pentadecaoxaheptacyclo[63.4.0.05,69.019,24.023,28.042,47.046,51]nonahexaconta-1(69),2,4,19,21,23,25,27,42,44,46,48,50,65,67-pentadecaene);tris(5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene);dodecahexafluorophosphate (CID 71308249) is bis(6,9,12,15,18,29,32,35,38,41,52,55,58,61,64-pentadecaoxaheptacyclo[63.4.0.05,69.019,24.023,28.042,47.046,51]nonahexaconta-1(69),2,4,19,21,23,25,27,42,44,46,48,50,65,67-pentadecaene);tris(5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene);dodecahexafluorophosphate.
What is the SMILES notation for bis(6,9,12,15,18,29,32,35,38,41,52,55,58,61,64-pentadecaoxaheptacyclo[63.4.0.05,69.019,24.023,28.042,47.046,51]nonahexaconta-1(69),2,4,19,21,23,25,27,42,44,46,48,50,65,67-pentadecaene);tris(5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene);dodecahexafluorophosphate?
The canonical SMILES for bis(6,9,12,15,18,29,32,35,38,41,52,55,58,61,64-pentadecaoxaheptacyclo[63.4.0.05,69.019,24.023,28.042,47.046,51]nonahexaconta-1(69),2,4,19,21,23,25,27,42,44,46,48,50,65,67-pentadecaene);tris(5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene);dodecahexafluorophosphate is F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1cc2c3cccc(c3c1)OCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCO2.c1cc2c3cccc(c3c1)OCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCO2.c1cc2ccc1C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C2.c1cc2ccc1C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C2.c1cc2ccc1C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C2.
What is the InChIKey of bis(6,9,12,15,18,29,32,35,38,41,52,55,58,61,64-pentadecaoxaheptacyclo[63.4.0.05,69.019,24.023,28.042,47.046,51]nonahexaconta-1(69),2,4,19,21,23,25,27,42,44,46,48,50,65,67-pentadecaene);tris(5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene);dodecahexafluorophosphate?
The InChIKey is ROLRJLKBOAVDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C54H66O15.3C36H32N4.12F6P/c2*1-7-43-44-8-2-14-50(43)65-38-32-59-26-20-56-22-28-61-34-40-67-52-16-5-12-48-47(52)11-6-18-54(48)69-42-36-63-30-24-57-23-29-62-35-41-68-53-17-4-9-45-46(53)10-3-15-51(45)66-39-33-60-27-21-55-19-25-58-31-37-64-49(44)13-1;3*1-2-30-4-3-29(1)25-37-17-9-33(10-18-37)35-13-21-39(22-14-35)27-31-5-7-32(8-6-31)28-40-23-15-36(16-24-40)34-11-19-38(26-30)20-12-34;12*1-7(2,3,4,5)6/h2*1-18H,19-42H2;3*1-24H,25-28H2;;;;;;;;;;;;/q;;3*+4;12*-1.
What are the key properties of bis(6,9,12,15,18,29,32,35,38,41,52,55,58,61,64-pentadecaoxaheptacyclo[63.4.0.05,69.019,24.023,28.042,47.046,51]nonahexaconta-1(69),2,4,19,21,23,25,27,42,44,46,48,50,65,67-pentadecaene);tris(5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene);dodecahexafluorophosphate?
bis(6,9,12,15,18,29,32,35,38,41,52,55,58,61,64-pentadecaoxaheptacyclo[63.4.0.05,69.019,24.023,28.042,47.046,51]nonahexaconta-1(69),2,4,19,21,23,25,27,42,44,46,48,50,65,67-pentadecaene);tris(5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene);dodecahexafluorophosphate has a molecular weight of 5211.80 g/mol, XLogP of 70.59, 0 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6,9,12,15,18,29,32,35,38,41,52,55,58,61,64-pentadecaoxaheptacyclo[63.4.0.05,69.019,24.023,28.042,47.046,51]nonahexaconta-1(69),2,4,19,21,23,25,27,42,44,46,48,50,65,67-pentadecaene);tris(5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene);dodecahexafluorophosphate is sourced from PubChem (CID 71308249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).