11-methyl-1,4,5,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene;11-oxa-4,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-phenyl-4,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-thia-4,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene

C63H44N18OS+4 — CID 157201793

About 11-methyl-1,4,5,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene;11-oxa-4,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-phenyl-4,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-thia-4,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene

11-methyl-1,4,5,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene;11-oxa-4,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-phenyl-4,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-thia-4,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene (PubChem CID 157201793) has the molecular formula C63H44N18OS+4 and a molecular weight of 1101.24 g/mol. Its IUPAC name is 11-methyl-1,4,5,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene;11-oxa-4,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-phenyl-4,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-thia-4,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene.

Molecular Properties

• Compound Name: 11-methyl-1,4,5,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene;11-oxa-4,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-phenyl-4,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-thia-4,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene
• PubChem CID: 157201793
• Molecular Formula: C63H44N18OS+4
• Molecular Weight: 1101.24 g/mol
• Exact Mass: 1100.36
• IUPAC Name: 11-methyl-1,4,5,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene;11-oxa-4,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-phenyl-4,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-thia-4,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene
• SMILES: C[n+]1c2n(c3cn4ncccc4c31)Cc1cccnc1-2.c1ccc(-n2c3[n+](c4cn5ncccc5c42)Cc2cccnc2-3)cc1.c1cnc2c(c1)C[n+]1c-2oc2c3cccnn3cc21.c1cnc2c(c1)C[n+]1c-2sc2c3cccnn3cc21
• InChI: InChI=1S/C20H14N5.C15H12N5.C14H9N4O.C14H9N4S/c1-2-7-15(8-3-1)25-19-16-9-5-11-22-24(16)13-17(19)23-12-14-6-4-10-21-18(14)20(23)25;1-18-14-11-5-3-7-17-20(11)9-12(14)19-8-10-4-2-6-16-13(10)15(18)19;2*1-3-9-7-17-11-8-18-10(4-2-6-16-18)13(11)19-14(17)12(9)15-5-1/h1-11,13H,12H2;2-7,9H,8H2,1H3;2*1-6,8H,7H2/q4*+1
• InChIKey: VFFWFXWJPMWFIA-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 159.28 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 1
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.24
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-methyl-1,4,5,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene;11-oxa-4,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-phenyl-4,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-thia-4,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene?

The IUPAC name of 11-methyl-1,4,5,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene;11-oxa-4,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-phenyl-4,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-thia-4,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene (CID 157201793) is 11-methyl-1,4,5,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene;11-oxa-4,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-phenyl-4,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-thia-4,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene.

What is the SMILES notation for 11-methyl-1,4,5,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene;11-oxa-4,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-phenyl-4,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-thia-4,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene?

The canonical SMILES for 11-methyl-1,4,5,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene;11-oxa-4,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-phenyl-4,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-thia-4,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene is C[n+]1c2n(c3cn4ncccc4c31)Cc1cccnc1-2.c1ccc(-n2c3[n+](c4cn5ncccc5c42)Cc2cccnc2-3)cc1.c1cnc2c(c1)C[n+]1c-2oc2c3cccnn3cc21.c1cnc2c(c1)C[n+]1c-2sc2c3cccnn3cc21.

What is the InChIKey of 11-methyl-1,4,5,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene;11-oxa-4,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-phenyl-4,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-thia-4,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene?

The InChIKey is VFFWFXWJPMWFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N5.C15H12N5.C14H9N4O.C14H9N4S/c1-2-7-15(8-3-1)25-19-16-9-5-11-22-24(16)13-17(19)23-12-14-6-4-10-21-18(14)20(23)25;1-18-14-11-5-3-7-17-20(11)9-12(14)19-8-10-4-2-6-16-13(10)15(18)19;2*1-3-9-7-17-11-8-18-10(4-2-6-16-18)13(11)19-14(17)12(9)15-5-1/h1-11,13H,12H2;2-7,9H,8H2,1H3;2*1-6,8H,7H2/q4*+1.

What are the key properties of 11-methyl-1,4,5,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene;11-oxa-4,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-phenyl-4,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-thia-4,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene?

11-methyl-1,4,5,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene;11-oxa-4,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-phenyl-4,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-thia-4,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene has a molecular weight of 1101.24 g/mol, XLogP of 8.58, 1 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 11-methyl-1,4,5,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene;11-oxa-4,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-phenyl-4,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-thia-4,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene is sourced from PubChem (CID 157201793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).