3,11-diphenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-phenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-oxa-5,11,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene

C88H63N19O+4 — CID 159143843

About 3,11-diphenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-phenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-oxa-5,11,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene

3,11-diphenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-phenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-oxa-5,11,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene (PubChem CID 159143843) has the molecular formula C88H63N19O+4 and a molecular weight of 1405.62 g/mol. Its IUPAC name is 3,11-diphenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-phenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-oxa-5,11,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene.

Molecular Properties

• Compound Name: 3,11-diphenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-phenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-oxa-5,11,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
• PubChem CID: 159143843
• Molecular Formula: C88H63N19O+4
• Molecular Weight: 1405.62 g/mol
• Exact Mass: 1404.56
• IUPAC Name: 3,11-diphenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-phenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-oxa-5,11,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
• SMILES: Cn1c2ncccc2c2c1[n+]1c(n2-c2ccccc2)-c2ncccc2C1.[2H]C([2H])([2H])n1c2ncccc2c2c1[n+]1c(n2-c2ccccc2)-c2ncccc2C1.c1ccc(-n2c3[n+](c4c2c2cccnc2n4-c2ccccc2)Cc2cccnc2-3)cc1.c1ccc(-n2c3[n+](c4oc5ncccc5c42)Cc2cccnc2-3)cc1
• InChI: InChI=1S/C26H18N5.2C21H16N5.C20H13N4O/c1-3-10-19(11-4-1)30-23-21-14-8-16-28-24(21)31(20-12-5-2-6-13-20)26(23)29-17-18-9-7-15-27-22(18)25(29)30;2*1-24-19-16(10-6-12-23-19)18-21(24)25-13-14-7-5-11-22-17(14)20(25)26(18)15-8-3-2-4-9-15;1-2-7-14(8-3-1)24-17-15-9-5-11-22-18(15)25-20(17)23-12-13-6-4-10-21-16(13)19(23)24/h1-16H,17H2;2*2-12H,13H2,1H3;1-11H,12H2/q4*+1/i;1D3
• InChIKey: KJGUKLDVTTWUTK-LPGALAGZSA-N
• XLogP: 14.62
• TPSA: 166.29 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1405.62
LogP ≤ 5	14.62
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 3,11-diphenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-phenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-oxa-5,11,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene?

The IUPAC name of 3,11-diphenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-phenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-oxa-5,11,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene (CID 159143843) is 3,11-diphenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-phenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-oxa-5,11,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene.

What is the SMILES notation for 3,11-diphenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-phenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-oxa-5,11,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene?

The canonical SMILES for 3,11-diphenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-phenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-oxa-5,11,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene is Cn1c2ncccc2c2c1[n+]1c(n2-c2ccccc2)-c2ncccc2C1.[2H]C([2H])([2H])n1c2ncccc2c2c1[n+]1c(n2-c2ccccc2)-c2ncccc2C1.c1ccc(-n2c3[n+](c4c2c2cccnc2n4-c2ccccc2)Cc2cccnc2-3)cc1.c1ccc(-n2c3[n+](c4oc5ncccc5c42)Cc2cccnc2-3)cc1.

What is the InChIKey of 3,11-diphenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-phenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-oxa-5,11,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene?

The InChIKey is KJGUKLDVTTWUTK-LPGALAGZSA-N. The full InChI is InChI=1S/C26H18N5.2C21H16N5.C20H13N4O/c1-3-10-19(11-4-1)30-23-21-14-8-16-28-24(21)31(20-12-5-2-6-13-20)26(23)29-17-18-9-7-15-27-22(18)25(29)30;2*1-24-19-16(10-6-12-23-19)18-21(24)25-13-14-7-5-11-22-17(14)20(25)26(18)15-8-3-2-4-9-15;1-2-7-14(8-3-1)24-17-15-9-5-11-22-18(15)25-20(17)23-12-13-6-4-10-21-16(13)19(23)24/h1-16H,17H2;2*2-12H,13H2,1H3;1-11H,12H2/q4*+1/i;1D3;;.

What are the key properties of 3,11-diphenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-phenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-oxa-5,11,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene?

3,11-diphenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-phenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-oxa-5,11,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene has a molecular weight of 1405.62 g/mol, XLogP of 14.62, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3,11-diphenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-phenyl-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-oxa-5,11,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-phenyl-3-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene is sourced from PubChem (CID 159143843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).