5,21,28,44-tetrazoniaundecacyclo[42.2.2.22,5.221,24.225,28.16,10.111,15.116,20.129,33.134,38.139,43]hexaconta-1(46),2(60),3,5(59),6,8,10(58),11(57),12,14,16(56),17,19,21(55),22,24(54),25,27,29,31,33(51),34,36,38(50),39(49),40,42,44,47,52-triacontaene tetrahexafluorophosphate

C56H40F24N4P4 — CID 139193605

IUPAC5,21,28,44-tetrazoniaundecacyclo[42.2.2.22,5.221,24.225,28.16,10.111,15.116,20.129,33.134,38.139,43]hexaconta-1(46),2(60),3,5(59),6,8,10(58),11(57),12,14,16(56),17,19,21(55),22,24(54),25,27,29,31,33(51),34,36,38(50),39(49),40,42,44,47,52-triacontaene tetrahexafluorophosphate
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.c1cc2cc(c1)c1cccc(c1)[n+]1ccc(cc1)c1cc[n+](cc1)c1cccc(c1)c1cccc(c1)c1cccc(c1)[n+]1ccc(cc1)c1cc[n+](cc1)c1cccc2c1
InChIInChI=1S/C56H40N4.4F6P/c1-7-45-35-46(8-1)50-12-4-16-54(38-50)58-29-21-42(22-30-58)44-25-33-60(34-26-44)56-18-6-14-52(40-56)48-10-2-9-47(36-48)51-13-5-17-55(39-51)59-31-23-43(24-32-59)41-19-27-57(28-20-41)53-15-3-11-49(45)37-53;4*1-7(2,3,4,5)6/h1-40H;;;;/q+4;4*-1
InChIKeyMADZZZRFLNCBMJ-UHFFFAOYSA-N
MW1348.81 g/mol
LogP25.03
Rot. Bonds

About 5,21,28,44-tetrazoniaundecacyclo[42.2.2.22,5.221,24.225,28.16,10.111,15.116,20.129,33.134,38.139,43]hexaconta-1(46),2(60),3,5(59),6,8,10(58),11(57),12,14,16(56),17,19,21(55),22,24(54),25,27,29,31,33(51),34,36,38(50),39(49),40,42,44,47,52-triacontaene tetrahexafluorophosphate

5,21,28,44-tetrazoniaundecacyclo[42.2.2.22,5.221,24.225,28.16,10.111,15.116,20.129,33.134,38.139,43]hexaconta-1(46),2(60),3,5(59),6,8,10(58),11(57),12,14,16(56),17,19,21(55),22,24(54),25,27,29,31,33(51),34,36,38(50),39(49),40,42,44,47,52-triacontaene tetrahexafluorophosphate (PubChem CID 139193605) has the molecular formula C56H40F24N4P4 and a molecular weight of 1348.81 g/mol. Its IUPAC name is 5,21,28,44-tetrazoniaundecacyclo[42.2.2.22,5.221,24.225,28.16,10.111,15.116,20.129,33.134,38.139,43]hexaconta-1(46),2(60),3,5(59),6,8,10(58),11(57),12,14,16(56),17,19,21(55),22,24(54),25,27,29,31,33(51),34,36,38(50),39(49),40,42,44,47,52-triacontaene tetrahexafluorophosphate.

Molecular Properties

Compound Name5,21,28,44-tetrazoniaundecacyclo[42.2.2.22,5.221,24.225,28.16,10.111,15.116,20.129,33.134,38.139,43]hexaconta-1(46),2(60),3,5(59),6,8,10(58),11(57),12,14,16(56),17,19,21(55),22,24(54),25,27,29,31,33(51),34,36,38(50),39(49),40,42,44,47,52-triacontaene tetrahexafluorophosphate
PubChem CID139193605
Molecular FormulaC56H40F24N4P4
Molecular Weight1348.81 g/mol
Exact Mass1348.18
IUPAC Name5,21,28,44-tetrazoniaundecacyclo[42.2.2.22,5.221,24.225,28.16,10.111,15.116,20.129,33.134,38.139,43]hexaconta-1(46),2(60),3,5(59),6,8,10(58),11(57),12,14,16(56),17,19,21(55),22,24(54),25,27,29,31,33(51),34,36,38(50),39(49),40,42,44,47,52-triacontaene tetrahexafluorophosphate
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.c1cc2cc(c1)c1cccc(c1)[n+]1ccc(cc1)c1cc[n+](cc1)c1cccc(c1)c1cccc(c1)c1cccc(c1)[n+]1ccc(cc1)c1cc[n+](cc1)c1cccc2c1
InChIInChI=1S/C56H40N4.4F6P/c1-7-45-35-46(8-1)50-12-4-16-54(38-50)58-29-21-42(22-30-58)44-25-33-60(34-26-44)56-18-6-14-52(40-56)48-10-2-9-47(36-48)51-13-5-17-55(39-51)59-31-23-43(24-32-59)41-19-27-57(28-20-41)53-15-3-11-49(45)37-53;4*1-7(2,3,4,5)6/h1-40H;;;;/q+4;4*-1
InChIKeyMADZZZRFLNCBMJ-UHFFFAOYSA-N
XLogP25.03
TPSA16.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001348.81
LogP ≤ 525.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5,21,28,44-tetrazoniaundecacyclo[42.2.2.22,5.221,24.225,28.16,10.111,15.116,20.129,33.134,38.139,43]hexaconta-1(46),2(60),3,5(59),6,8,10(58),11(57),12,14,16(56),17,19,21(55),22,24(54),25,27,29,31,33(51),34,36,38(50),39(49),40,42,44,47,52-triacontaene tetrahexafluorophosphate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5,21,28,44-tetrazoniaundecacyclo[42.2.2.22,5.221,24.225,28.16,10.111,15.116,20.129,33.134,38.139,43]hexaconta-1(46),2(60),3,5(59),6,8,10(58),11(57),12,14,16(56),17,19,21(55),22,24(54),25,27,29,31,33(51),34,36,38(50),39(49),40,42,44,47,52-triacontaene tetrahexafluorophosphate?
The IUPAC name of 5,21,28,44-tetrazoniaundecacyclo[42.2.2.22,5.221,24.225,28.16,10.111,15.116,20.129,33.134,38.139,43]hexaconta-1(46),2(60),3,5(59),6,8,10(58),11(57),12,14,16(56),17,19,21(55),22,24(54),25,27,29,31,33(51),34,36,38(50),39(49),40,42,44,47,52-triacontaene tetrahexafluorophosphate (CID 139193605) is 5,21,28,44-tetrazoniaundecacyclo[42.2.2.22,5.221,24.225,28.16,10.111,15.116,20.129,33.134,38.139,43]hexaconta-1(46),2(60),3,5(59),6,8,10(58),11(57),12,14,16(56),17,19,21(55),22,24(54),25,27,29,31,33(51),34,36,38(50),39(49),40,42,44,47,52-triacontaene tetrahexafluorophosphate.
What is the SMILES notation for 5,21,28,44-tetrazoniaundecacyclo[42.2.2.22,5.221,24.225,28.16,10.111,15.116,20.129,33.134,38.139,43]hexaconta-1(46),2(60),3,5(59),6,8,10(58),11(57),12,14,16(56),17,19,21(55),22,24(54),25,27,29,31,33(51),34,36,38(50),39(49),40,42,44,47,52-triacontaene tetrahexafluorophosphate?
The canonical SMILES for 5,21,28,44-tetrazoniaundecacyclo[42.2.2.22,5.221,24.225,28.16,10.111,15.116,20.129,33.134,38.139,43]hexaconta-1(46),2(60),3,5(59),6,8,10(58),11(57),12,14,16(56),17,19,21(55),22,24(54),25,27,29,31,33(51),34,36,38(50),39(49),40,42,44,47,52-triacontaene tetrahexafluorophosphate 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.c1cc2cc(c1)c1cccc(c1)[n+]1ccc(cc1)c1cc[n+](cc1)c1cccc(c1)c1cccc(c1)c1cccc(c1)[n+]1ccc(cc1)c1cc[n+](cc1)c1cccc2c1.
What is the InChIKey of 5,21,28,44-tetrazoniaundecacyclo[42.2.2.22,5.221,24.225,28.16,10.111,15.116,20.129,33.134,38.139,43]hexaconta-1(46),2(60),3,5(59),6,8,10(58),11(57),12,14,16(56),17,19,21(55),22,24(54),25,27,29,31,33(51),34,36,38(50),39(49),40,42,44,47,52-triacontaene tetrahexafluorophosphate?
The InChIKey is MADZZZRFLNCBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N4.4F6P/c1-7-45-35-46(8-1)50-12-4-16-54(38-50)58-29-21-42(22-30-58)44-25-33-60(34-26-44)56-18-6-14-52(40-56)48-10-2-9-47(36-48)51-13-5-17-55(39-51)59-31-23-43(24-32-59)41-19-27-57(28-20-41)53-15-3-11-49(45)37-53;4*1-7(2,3,4,5)6/h1-40H;;;;/q+4;4*-1.
What are the key properties of 5,21,28,44-tetrazoniaundecacyclo[42.2.2.22,5.221,24.225,28.16,10.111,15.116,20.129,33.134,38.139,43]hexaconta-1(46),2(60),3,5(59),6,8,10(58),11(57),12,14,16(56),17,19,21(55),22,24(54),25,27,29,31,33(51),34,36,38(50),39(49),40,42,44,47,52-triacontaene tetrahexafluorophosphate?
5,21,28,44-tetrazoniaundecacyclo[42.2.2.22,5.221,24.225,28.16,10.111,15.116,20.129,33.134,38.139,43]hexaconta-1(46),2(60),3,5(59),6,8,10(58),11(57),12,14,16(56),17,19,21(55),22,24(54),25,27,29,31,33(51),34,36,38(50),39(49),40,42,44,47,52-triacontaene tetrahexafluorophosphate has a molecular weight of 1348.81 g/mol, XLogP of 25.03, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,21,28,44-tetrazoniaundecacyclo[42.2.2.22,5.221,24.225,28.16,10.111,15.116,20.129,33.134,38.139,43]hexaconta-1(46),2(60),3,5(59),6,8,10(58),11(57),12,14,16(56),17,19,21(55),22,24(54),25,27,29,31,33(51),34,36,38(50),39(49),40,42,44,47,52-triacontaene tetrahexafluorophosphate is sourced from PubChem (CID 139193605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).