11-oxa-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-thia-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-(trideuteriomethyl)-1,4,13,15-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene

C63H44N18OS+4 — CID 158363759

IUPAC11-oxa-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-thia-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-(trideuteriomethyl)-1,4,13,15-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene
SMILES[2H]C([2H])([2H])n1c2ncccc2n2c3[n+](cc12)Cc1cccnc1-3.c1ccc(-n2c3[n+](c4c2nc2ccccn24)Cc2cccnc2-3)cc1.c1cnc2c(c1)C[n+]1c-2oc2nc3ccccn3c21.c1cnc2c(c1)C[n+]1c-2sc2nc3ccccn3c21
InChIInChI=1S/C20H14N5.C15H12N5.C14H9N4O.C14H9N4S/c1-2-8-15(9-3-1)25-18-20(23-12-5-4-10-16(23)22-18)24-13-14-7-6-11-21-17(14)19(24)25;1-18-12-9-19-8-10-4-2-6-16-13(10)15(19)20(12)11-5-3-7-17-14(11)18;2*1-2-7-17-10(5-1)16-12-13(17)18-8-9-4-3-6-15-11(9)14(18)19-12/h1-12H,13H2;2-7,9H,8H2,1H3;2*1-7H,8H2/q4*+1/i;1D3;;
InChIKeyCGMQKLOEEXPTKA-LPGALAGZSA-N
MW1104.26 g/mol
LogP8.58
Rot. Bonds2

About 11-oxa-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-thia-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-(trideuteriomethyl)-1,4,13,15-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene

11-oxa-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-thia-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-(trideuteriomethyl)-1,4,13,15-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene (PubChem CID 158363759) has the molecular formula C63H44N18OS+4 and a molecular weight of 1104.26 g/mol. Its IUPAC name is 11-oxa-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-thia-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-(trideuteriomethyl)-1,4,13,15-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene.

Molecular Properties

Compound Name11-oxa-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-thia-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-(trideuteriomethyl)-1,4,13,15-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene
PubChem CID158363759
Molecular FormulaC63H44N18OS+4
Molecular Weight1104.26 g/mol
Exact Mass1103.38
IUPAC Name11-oxa-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-thia-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-(trideuteriomethyl)-1,4,13,15-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene
SMILES[2H]C([2H])([2H])n1c2ncccc2n2c3[n+](cc12)Cc1cccnc1-3.c1ccc(-n2c3[n+](c4c2nc2ccccn24)Cc2cccnc2-3)cc1.c1cnc2c(c1)C[n+]1c-2oc2nc3ccccn3c21.c1cnc2c(c1)C[n+]1c-2sc2nc3ccccn3c21
InChIInChI=1S/C20H14N5.C15H12N5.C14H9N4O.C14H9N4S/c1-2-8-15(9-3-1)25-18-20(23-12-5-4-10-16(23)22-18)24-13-14-7-6-11-21-17(14)19(24)25;1-18-12-9-19-8-10-4-2-6-16-13(10)15(19)20(12)11-5-3-7-17-14(11)18;2*1-2-7-17-10(5-1)16-12-13(17)18-8-9-4-3-6-15-11(9)14(18)19-12/h1-12H,13H2;2-7,9H,8H2,1H3;2*1-7H,8H2/q4*+1/i;1D3;;
InChIKeyCGMQKLOEEXPTKA-LPGALAGZSA-N
XLogP8.58
TPSA159.28 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.26
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 11-oxa-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-thia-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-(trideuteriomethyl)-1,4,13,15-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-oxa-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-thia-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-(trideuteriomethyl)-1,4,13,15-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene?
The IUPAC name of 11-oxa-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-thia-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-(trideuteriomethyl)-1,4,13,15-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene (CID 158363759) is 11-oxa-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-thia-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-(trideuteriomethyl)-1,4,13,15-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene.
What is the SMILES notation for 11-oxa-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-thia-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-(trideuteriomethyl)-1,4,13,15-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene?
The canonical SMILES for 11-oxa-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-thia-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-(trideuteriomethyl)-1,4,13,15-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene is [2H]C([2H])([2H])n1c2ncccc2n2c3[n+](cc12)Cc1cccnc1-3.c1ccc(-n2c3[n+](c4c2nc2ccccn24)Cc2cccnc2-3)cc1.c1cnc2c(c1)C[n+]1c-2oc2nc3ccccn3c21.c1cnc2c(c1)C[n+]1c-2sc2nc3ccccn3c21.
What is the InChIKey of 11-oxa-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-thia-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-(trideuteriomethyl)-1,4,13,15-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene?
The InChIKey is CGMQKLOEEXPTKA-LPGALAGZSA-N. The full InChI is InChI=1S/C20H14N5.C15H12N5.C14H9N4O.C14H9N4S/c1-2-8-15(9-3-1)25-18-20(23-12-5-4-10-16(23)22-18)24-13-14-7-6-11-21-17(14)19(24)25;1-18-12-9-19-8-10-4-2-6-16-13(10)15(19)20(12)11-5-3-7-17-14(11)18;2*1-2-7-17-10(5-1)16-12-13(17)18-8-9-4-3-6-15-11(9)14(18)19-12/h1-12H,13H2;2-7,9H,8H2,1H3;2*1-7H,8H2/q4*+1/i;1D3;;.
What are the key properties of 11-oxa-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-thia-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-(trideuteriomethyl)-1,4,13,15-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene?
11-oxa-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-thia-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-(trideuteriomethyl)-1,4,13,15-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene has a molecular weight of 1104.26 g/mol, XLogP of 8.58, 2 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 11-oxa-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-thia-3,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-(trideuteriomethyl)-1,4,13,15-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene is sourced from PubChem (CID 158363759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).