8,13,26,37-tetraoxa-5,16,23,40-tetrazoniaoctacyclo[38.2.2.22,5.29,12.216,19.220,23.027,32.031,36]dopentaconta-1(43),2(52),3,5(51),9,11,16,18,20(46),21,23(45),27,29,31,33,35,40(44),41,47,49-icosaene tetrahexafluorophosphate

C44H42F24N4O4P4 — CID 10582242

IUPAC8,13,26,37-tetraoxa-5,16,23,40-tetrazoniaoctacyclo[38.2.2.22,5.29,12.216,19.220,23.027,32.031,36]dopentaconta-1(43),2(52),3,5(51),9,11,16,18,20(46),21,23(45),27,29,31,33,35,40(44),41,47,49-icosaene 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.c1cc2c3cccc(c3c1)OCC[n+]1ccc(cc1)-c1cc[n+](cc1)CCOc1ccc(cc1)OCC[n+]1ccc(cc1)-c1cc[n+](cc1)CCO2
InChIInChI=1S/C44H42N4O4.4F6P/c1-3-41-42-4-2-6-44(41)52-34-30-48-25-17-38(18-26-48)36-13-21-46(22-14-36)28-32-50-40-9-7-39(8-10-40)49-31-27-45-19-11-35(12-20-45)37-15-23-47(24-16-37)29-33-51-43(42)5-1;4*1-7(2,3,4,5)6/h1-26H,27-34H2;;;;/q+4;4*-1
InChIKeyDAZUHXDGTSTUOU-UHFFFAOYSA-N
MW1270.69 g/mol
LogP19.48
Rot. Bonds

About 8,13,26,37-tetraoxa-5,16,23,40-tetrazoniaoctacyclo[38.2.2.22,5.29,12.216,19.220,23.027,32.031,36]dopentaconta-1(43),2(52),3,5(51),9,11,16,18,20(46),21,23(45),27,29,31,33,35,40(44),41,47,49-icosaene tetrahexafluorophosphate

8,13,26,37-tetraoxa-5,16,23,40-tetrazoniaoctacyclo[38.2.2.22,5.29,12.216,19.220,23.027,32.031,36]dopentaconta-1(43),2(52),3,5(51),9,11,16,18,20(46),21,23(45),27,29,31,33,35,40(44),41,47,49-icosaene tetrahexafluorophosphate (PubChem CID 10582242) has the molecular formula C44H42F24N4O4P4 and a molecular weight of 1270.69 g/mol. Its IUPAC name is 8,13,26,37-tetraoxa-5,16,23,40-tetrazoniaoctacyclo[38.2.2.22,5.29,12.216,19.220,23.027,32.031,36]dopentaconta-1(43),2(52),3,5(51),9,11,16,18,20(46),21,23(45),27,29,31,33,35,40(44),41,47,49-icosaene tetrahexafluorophosphate.

Molecular Properties

Compound Name8,13,26,37-tetraoxa-5,16,23,40-tetrazoniaoctacyclo[38.2.2.22,5.29,12.216,19.220,23.027,32.031,36]dopentaconta-1(43),2(52),3,5(51),9,11,16,18,20(46),21,23(45),27,29,31,33,35,40(44),41,47,49-icosaene tetrahexafluorophosphate
PubChem CID10582242
Molecular FormulaC44H42F24N4O4P4
Molecular Weight1270.69 g/mol
Exact Mass1270.18
IUPAC Name8,13,26,37-tetraoxa-5,16,23,40-tetrazoniaoctacyclo[38.2.2.22,5.29,12.216,19.220,23.027,32.031,36]dopentaconta-1(43),2(52),3,5(51),9,11,16,18,20(46),21,23(45),27,29,31,33,35,40(44),41,47,49-icosaene 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.c1cc2c3cccc(c3c1)OCC[n+]1ccc(cc1)-c1cc[n+](cc1)CCOc1ccc(cc1)OCC[n+]1ccc(cc1)-c1cc[n+](cc1)CCO2
InChIInChI=1S/C44H42N4O4.4F6P/c1-3-41-42-4-2-6-44(41)52-34-30-48-25-17-38(18-26-48)36-13-21-46(22-14-36)28-32-50-40-9-7-39(8-10-40)49-31-27-45-19-11-35(12-20-45)37-15-23-47(24-16-37)29-33-51-43(42)5-1;4*1-7(2,3,4,5)6/h1-26H,27-34H2;;;;/q+4;4*-1
InChIKeyDAZUHXDGTSTUOU-UHFFFAOYSA-N
XLogP19.48
TPSA52.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001270.69
LogP ≤ 519.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8,13,26,37-tetraoxa-5,16,23,40-tetrazoniaoctacyclo[38.2.2.22,5.29,12.216,19.220,23.027,32.031,36]dopentaconta-1(43),2(52),3,5(51),9,11,16,18,20(46),21,23(45),27,29,31,33,35,40(44),41,47,49-icosaene tetrahexafluorophosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,13,26,37-tetraoxa-5,16,23,40-tetrazoniaoctacyclo[38.2.2.22,5.29,12.216,19.220,23.027,32.031,36]dopentaconta-1(43),2(52),3,5(51),9,11,16,18,20(46),21,23(45),27,29,31,33,35,40(44),41,47,49-icosaene tetrahexafluorophosphate?
The IUPAC name of 8,13,26,37-tetraoxa-5,16,23,40-tetrazoniaoctacyclo[38.2.2.22,5.29,12.216,19.220,23.027,32.031,36]dopentaconta-1(43),2(52),3,5(51),9,11,16,18,20(46),21,23(45),27,29,31,33,35,40(44),41,47,49-icosaene tetrahexafluorophosphate (CID 10582242) is 8,13,26,37-tetraoxa-5,16,23,40-tetrazoniaoctacyclo[38.2.2.22,5.29,12.216,19.220,23.027,32.031,36]dopentaconta-1(43),2(52),3,5(51),9,11,16,18,20(46),21,23(45),27,29,31,33,35,40(44),41,47,49-icosaene tetrahexafluorophosphate.
What is the SMILES notation for 8,13,26,37-tetraoxa-5,16,23,40-tetrazoniaoctacyclo[38.2.2.22,5.29,12.216,19.220,23.027,32.031,36]dopentaconta-1(43),2(52),3,5(51),9,11,16,18,20(46),21,23(45),27,29,31,33,35,40(44),41,47,49-icosaene tetrahexafluorophosphate?
The canonical SMILES for 8,13,26,37-tetraoxa-5,16,23,40-tetrazoniaoctacyclo[38.2.2.22,5.29,12.216,19.220,23.027,32.031,36]dopentaconta-1(43),2(52),3,5(51),9,11,16,18,20(46),21,23(45),27,29,31,33,35,40(44),41,47,49-icosaene 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.c1cc2c3cccc(c3c1)OCC[n+]1ccc(cc1)-c1cc[n+](cc1)CCOc1ccc(cc1)OCC[n+]1ccc(cc1)-c1cc[n+](cc1)CCO2.
What is the InChIKey of 8,13,26,37-tetraoxa-5,16,23,40-tetrazoniaoctacyclo[38.2.2.22,5.29,12.216,19.220,23.027,32.031,36]dopentaconta-1(43),2(52),3,5(51),9,11,16,18,20(46),21,23(45),27,29,31,33,35,40(44),41,47,49-icosaene tetrahexafluorophosphate?
The InChIKey is DAZUHXDGTSTUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N4O4.4F6P/c1-3-41-42-4-2-6-44(41)52-34-30-48-25-17-38(18-26-48)36-13-21-46(22-14-36)28-32-50-40-9-7-39(8-10-40)49-31-27-45-19-11-35(12-20-45)37-15-23-47(24-16-37)29-33-51-43(42)5-1;4*1-7(2,3,4,5)6/h1-26H,27-34H2;;;;/q+4;4*-1.
What are the key properties of 8,13,26,37-tetraoxa-5,16,23,40-tetrazoniaoctacyclo[38.2.2.22,5.29,12.216,19.220,23.027,32.031,36]dopentaconta-1(43),2(52),3,5(51),9,11,16,18,20(46),21,23(45),27,29,31,33,35,40(44),41,47,49-icosaene tetrahexafluorophosphate?
8,13,26,37-tetraoxa-5,16,23,40-tetrazoniaoctacyclo[38.2.2.22,5.29,12.216,19.220,23.027,32.031,36]dopentaconta-1(43),2(52),3,5(51),9,11,16,18,20(46),21,23(45),27,29,31,33,35,40(44),41,47,49-icosaene tetrahexafluorophosphate has a molecular weight of 1270.69 g/mol, XLogP of 19.48, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,13,26,37-tetraoxa-5,16,23,40-tetrazoniaoctacyclo[38.2.2.22,5.29,12.216,19.220,23.027,32.031,36]dopentaconta-1(43),2(52),3,5(51),9,11,16,18,20(46),21,23(45),27,29,31,33,35,40(44),41,47,49-icosaene tetrahexafluorophosphate is sourced from PubChem (CID 10582242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).