3,11-diphenyl-3,7,11,16-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-3,7,11,16-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-7,11,16-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)-3,7,11,16-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 157175279

About 3,11-diphenyl-3,7,11,16-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-3,7,11,16-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-7,11,16-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)-3,7,11,16-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-3,7,11,16-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-3,7,11,16-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-7,11,16-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)-3,7,11,16-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 157175279) has the molecular formula C88H63N19O+4 and a molecular weight of 1405.62 g/mol. Its IUPAC name is 3,11-diphenyl-3,7,11,16-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-3,7,11,16-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-7,11,16-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)-3,7,11,16-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-3,7,11,16-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-3,7,11,16-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-7,11,16-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)-3,7,11,16-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: 157175279
• Molecular Formula: C88H63N19O+4
• Molecular Weight: 1405.62 g/mol
• Exact Mass: 1404.56
• IUPAC Name: 3,11-diphenyl-3,7,11,16-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-3,7,11,16-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-7,11,16-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)-3,7,11,16-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: Cn1c2ccncc2c2c1[n+]1c(n2-c2ccccc2)-c2ccncc2C1.[2H]C([2H])([2H])n1c2ccncc2c2c1[n+]1c(n2-c2ccccc2)-c2ccncc2C1.c1ccc(-n2c3[n+](c4c2c2cnccc2n4-c2ccccc2)Cc2cnccc2-3)cc1.c1ccc(-n2c3[n+](c4oc5ccncc5c42)Cc2cnccc2-3)cc1
• InChI: InChI=1S/C26H18N5.2C21H16N5.C20H13N4O/c1-3-7-19(8-4-1)30-23-12-14-28-16-22(23)24-26(30)29-17-18-15-27-13-11-21(18)25(29)31(24)20-9-5-2-6-10-20;2*1-24-18-8-10-23-12-17(18)19-21(24)25-13-14-11-22-9-7-16(14)20(25)26(19)15-5-3-2-4-6-15;1-2-4-14(5-3-1)24-18-16-11-22-9-7-17(16)25-20(18)23-12-13-10-21-8-6-15(13)19(23)24/h1-16H,17H2;2*2-12H,13H2,1H3;1-11H,12H2/q4*+1/i;1D3
• InChIKey: QXQZRXHLHNXTJB-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-3,7,11,16-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-3,7,11,16-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-7,11,16-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)-3,7,11,16-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-3,7,11,16-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-3,7,11,16-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-7,11,16-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)-3,7,11,16-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 157175279) is 3,11-diphenyl-3,7,11,16-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-3,7,11,16-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-7,11,16-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)-3,7,11,16-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-3,7,11,16-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-3,7,11,16-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-7,11,16-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)-3,7,11,16-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-3,7,11,16-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-3,7,11,16-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-7,11,16-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)-3,7,11,16-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 Cn1c2ccncc2c2c1[n+]1c(n2-c2ccccc2)-c2ccncc2C1.[2H]C([2H])([2H])n1c2ccncc2c2c1[n+]1c(n2-c2ccccc2)-c2ccncc2C1.c1ccc(-n2c3[n+](c4c2c2cnccc2n4-c2ccccc2)Cc2cnccc2-3)cc1.c1ccc(-n2c3[n+](c4oc5ccncc5c42)Cc2cnccc2-3)cc1.

What is the InChIKey of 3,11-diphenyl-3,7,11,16-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-3,7,11,16-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-7,11,16-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)-3,7,11,16-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 QXQZRXHLHNXTJB-LPGALAGZSA-N. The full InChI is InChI=1S/C26H18N5.2C21H16N5.C20H13N4O/c1-3-7-19(8-4-1)30-23-12-14-28-16-22(23)24-26(30)29-17-18-15-27-13-11-21(18)25(29)31(24)20-9-5-2-6-10-20;2*1-24-18-8-10-23-12-17(18)19-21(24)25-13-14-11-22-9-7-16(14)20(25)26(19)15-5-3-2-4-6-15;1-2-4-14(5-3-1)24-18-16-11-22-9-7-17(16)25-20(18)23-12-13-10-21-8-6-15(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-3,7,11,16-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-3,7,11,16-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-7,11,16-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)-3,7,11,16-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-3,7,11,16-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-3,7,11,16-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-7,11,16-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)-3,7,11,16-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-3,7,11,16-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-3,7,11,16-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-7,11,16-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)-3,7,11,16-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 157175279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).