12,33,46,53-tetraza-5,19,26,40-tetrazoniaundecacyclo[38.2.2.22,5.219,22.223,26.17,11.110,14.113,17.128,32.131,35.134,38]hexapentaconta-1(43),2(56),3,5(55),7(54),8,10,12,14(53),15,17(52),19,21,23(49),24,26(48),28(47),29,31(46),32,34,36,38(45),40(44),41,50-hexacosaene tetrahexafluorophosphate

C48H36F24N8P4 — CID 10080118

IUPAC12,33,46,53-tetraza-5,19,26,40-tetrazoniaundecacyclo[38.2.2.22,5.219,22.223,26.17,11.110,14.113,17.128,32.131,35.134,38]hexapentaconta-1(43),2(56),3,5(55),7(54),8,10,12,14(53),15,17(52),19,21,23(49),24,26(48),28(47),29,31(46),32,34,36,38(45),40(44),41,50-hexacosaene 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.c1cc2nc3ccc4cc3nc2cc1C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc2nc3ccc(cc3nc2c1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C4
InChIInChI=1S/C48H36N8.4F6P/c1-5-41-45-25-33(1)29-53-17-9-37(10-18-53)38-11-19-55(20-12-38)31-35-3-7-43-47(27-35)52-48-28-36(4-8-44(48)50-43)32-56-23-15-40(16-24-56)39-13-21-54(22-14-39)30-34-2-6-42(49-41)46(26-34)51-45;4*1-7(2,3,4,5)6/h1-28H,29-32H2;;;;/q+4;4*-1
InChIKeyKPAQTUIBLRPKTQ-UHFFFAOYSA-N
MW1304.72 g/mol
LogP20.40
Rot. Bonds

About 12,33,46,53-tetraza-5,19,26,40-tetrazoniaundecacyclo[38.2.2.22,5.219,22.223,26.17,11.110,14.113,17.128,32.131,35.134,38]hexapentaconta-1(43),2(56),3,5(55),7(54),8,10,12,14(53),15,17(52),19,21,23(49),24,26(48),28(47),29,31(46),32,34,36,38(45),40(44),41,50-hexacosaene tetrahexafluorophosphate

12,33,46,53-tetraza-5,19,26,40-tetrazoniaundecacyclo[38.2.2.22,5.219,22.223,26.17,11.110,14.113,17.128,32.131,35.134,38]hexapentaconta-1(43),2(56),3,5(55),7(54),8,10,12,14(53),15,17(52),19,21,23(49),24,26(48),28(47),29,31(46),32,34,36,38(45),40(44),41,50-hexacosaene tetrahexafluorophosphate (PubChem CID 10080118) has the molecular formula C48H36F24N8P4 and a molecular weight of 1304.72 g/mol. Its IUPAC name is 12,33,46,53-tetraza-5,19,26,40-tetrazoniaundecacyclo[38.2.2.22,5.219,22.223,26.17,11.110,14.113,17.128,32.131,35.134,38]hexapentaconta-1(43),2(56),3,5(55),7(54),8,10,12,14(53),15,17(52),19,21,23(49),24,26(48),28(47),29,31(46),32,34,36,38(45),40(44),41,50-hexacosaene tetrahexafluorophosphate.

Molecular Properties

Compound Name12,33,46,53-tetraza-5,19,26,40-tetrazoniaundecacyclo[38.2.2.22,5.219,22.223,26.17,11.110,14.113,17.128,32.131,35.134,38]hexapentaconta-1(43),2(56),3,5(55),7(54),8,10,12,14(53),15,17(52),19,21,23(49),24,26(48),28(47),29,31(46),32,34,36,38(45),40(44),41,50-hexacosaene tetrahexafluorophosphate
PubChem CID10080118
Molecular FormulaC48H36F24N8P4
Molecular Weight1304.72 g/mol
Exact Mass1304.16
IUPAC Name12,33,46,53-tetraza-5,19,26,40-tetrazoniaundecacyclo[38.2.2.22,5.219,22.223,26.17,11.110,14.113,17.128,32.131,35.134,38]hexapentaconta-1(43),2(56),3,5(55),7(54),8,10,12,14(53),15,17(52),19,21,23(49),24,26(48),28(47),29,31(46),32,34,36,38(45),40(44),41,50-hexacosaene 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.c1cc2nc3ccc4cc3nc2cc1C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc2nc3ccc(cc3nc2c1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C4
InChIInChI=1S/C48H36N8.4F6P/c1-5-41-45-25-33(1)29-53-17-9-37(10-18-53)38-11-19-55(20-12-38)31-35-3-7-43-47(27-35)52-48-28-36(4-8-44(48)50-43)32-56-23-15-40(16-24-56)39-13-21-54(22-14-39)30-34-2-6-42(49-41)46(26-34)51-45;4*1-7(2,3,4,5)6/h1-28H,29-32H2;;;;/q+4;4*-1
InChIKeyKPAQTUIBLRPKTQ-UHFFFAOYSA-N
XLogP20.40
TPSA67.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001304.72
LogP ≤ 520.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 12,33,46,53-tetraza-5,19,26,40-tetrazoniaundecacyclo[38.2.2.22,5.219,22.223,26.17,11.110,14.113,17.128,32.131,35.134,38]hexapentaconta-1(43),2(56),3,5(55),7(54),8,10,12,14(53),15,17(52),19,21,23(49),24,26(48),28(47),29,31(46),32,34,36,38(45),40(44),41,50-hexacosaene tetrahexafluorophosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,33,46,53-tetraza-5,19,26,40-tetrazoniaundecacyclo[38.2.2.22,5.219,22.223,26.17,11.110,14.113,17.128,32.131,35.134,38]hexapentaconta-1(43),2(56),3,5(55),7(54),8,10,12,14(53),15,17(52),19,21,23(49),24,26(48),28(47),29,31(46),32,34,36,38(45),40(44),41,50-hexacosaene tetrahexafluorophosphate?
The IUPAC name of 12,33,46,53-tetraza-5,19,26,40-tetrazoniaundecacyclo[38.2.2.22,5.219,22.223,26.17,11.110,14.113,17.128,32.131,35.134,38]hexapentaconta-1(43),2(56),3,5(55),7(54),8,10,12,14(53),15,17(52),19,21,23(49),24,26(48),28(47),29,31(46),32,34,36,38(45),40(44),41,50-hexacosaene tetrahexafluorophosphate (CID 10080118) is 12,33,46,53-tetraza-5,19,26,40-tetrazoniaundecacyclo[38.2.2.22,5.219,22.223,26.17,11.110,14.113,17.128,32.131,35.134,38]hexapentaconta-1(43),2(56),3,5(55),7(54),8,10,12,14(53),15,17(52),19,21,23(49),24,26(48),28(47),29,31(46),32,34,36,38(45),40(44),41,50-hexacosaene tetrahexafluorophosphate.
What is the SMILES notation for 12,33,46,53-tetraza-5,19,26,40-tetrazoniaundecacyclo[38.2.2.22,5.219,22.223,26.17,11.110,14.113,17.128,32.131,35.134,38]hexapentaconta-1(43),2(56),3,5(55),7(54),8,10,12,14(53),15,17(52),19,21,23(49),24,26(48),28(47),29,31(46),32,34,36,38(45),40(44),41,50-hexacosaene tetrahexafluorophosphate?
The canonical SMILES for 12,33,46,53-tetraza-5,19,26,40-tetrazoniaundecacyclo[38.2.2.22,5.219,22.223,26.17,11.110,14.113,17.128,32.131,35.134,38]hexapentaconta-1(43),2(56),3,5(55),7(54),8,10,12,14(53),15,17(52),19,21,23(49),24,26(48),28(47),29,31(46),32,34,36,38(45),40(44),41,50-hexacosaene 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.c1cc2nc3ccc4cc3nc2cc1C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc2nc3ccc(cc3nc2c1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C4.
What is the InChIKey of 12,33,46,53-tetraza-5,19,26,40-tetrazoniaundecacyclo[38.2.2.22,5.219,22.223,26.17,11.110,14.113,17.128,32.131,35.134,38]hexapentaconta-1(43),2(56),3,5(55),7(54),8,10,12,14(53),15,17(52),19,21,23(49),24,26(48),28(47),29,31(46),32,34,36,38(45),40(44),41,50-hexacosaene tetrahexafluorophosphate?
The InChIKey is KPAQTUIBLRPKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N8.4F6P/c1-5-41-45-25-33(1)29-53-17-9-37(10-18-53)38-11-19-55(20-12-38)31-35-3-7-43-47(27-35)52-48-28-36(4-8-44(48)50-43)32-56-23-15-40(16-24-56)39-13-21-54(22-14-39)30-34-2-6-42(49-41)46(26-34)51-45;4*1-7(2,3,4,5)6/h1-28H,29-32H2;;;;/q+4;4*-1.
What are the key properties of 12,33,46,53-tetraza-5,19,26,40-tetrazoniaundecacyclo[38.2.2.22,5.219,22.223,26.17,11.110,14.113,17.128,32.131,35.134,38]hexapentaconta-1(43),2(56),3,5(55),7(54),8,10,12,14(53),15,17(52),19,21,23(49),24,26(48),28(47),29,31(46),32,34,36,38(45),40(44),41,50-hexacosaene tetrahexafluorophosphate?
12,33,46,53-tetraza-5,19,26,40-tetrazoniaundecacyclo[38.2.2.22,5.219,22.223,26.17,11.110,14.113,17.128,32.131,35.134,38]hexapentaconta-1(43),2(56),3,5(55),7(54),8,10,12,14(53),15,17(52),19,21,23(49),24,26(48),28(47),29,31(46),32,34,36,38(45),40(44),41,50-hexacosaene tetrahexafluorophosphate has a molecular weight of 1304.72 g/mol, XLogP of 20.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,33,46,53-tetraza-5,19,26,40-tetrazoniaundecacyclo[38.2.2.22,5.219,22.223,26.17,11.110,14.113,17.128,32.131,35.134,38]hexapentaconta-1(43),2(56),3,5(55),7(54),8,10,12,14(53),15,17(52),19,21,23(49),24,26(48),28(47),29,31(46),32,34,36,38(45),40(44),41,50-hexacosaene tetrahexafluorophosphate is sourced from PubChem (CID 10080118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).