4-(4-methyl-3-pyridinyl)-3-phenyl-3,5,8,9-tetrazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaene;11-methyl-1,4,5,15-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-4,5,15-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-thia-4,8,15-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13(18),14,16-octaene;11-(trideuteriomethyl)-1,4,5,15-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene

C78H57N23OS+4 — CID 157068453

About 4-(4-methyl-3-pyridinyl)-3-phenyl-3,5,8,9-tetrazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaene;11-methyl-1,4,5,15-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-4,5,15-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-thia-4,8,15-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13(18),14,16-octaene;11-(trideuteriomethyl)-1,4,5,15-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene

4-(4-methyl-3-pyridinyl)-3-phenyl-3,5,8,9-tetrazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaene;11-methyl-1,4,5,15-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-4,5,15-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-thia-4,8,15-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13(18),14,16-octaene;11-(trideuteriomethyl)-1,4,5,15-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene (PubChem CID 157068453) has the molecular formula C78H57N23OS+4 and a molecular weight of 1367.56 g/mol. Its IUPAC name is 4-(4-methyl-3-pyridinyl)-3-phenyl-3,5,8,9-tetrazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaene;11-methyl-1,4,5,15-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-4,5,15-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-thia-4,8,15-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13(18),14,16-octaene;11-(trideuteriomethyl)-1,4,5,15-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene.

Molecular Properties

• Compound Name: 4-(4-methyl-3-pyridinyl)-3-phenyl-3,5,8,9-tetrazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaene;11-methyl-1,4,5,15-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-4,5,15-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-thia-4,8,15-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13(18),14,16-octaene;11-(trideuteriomethyl)-1,4,5,15-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene
• PubChem CID: 157068453
• Molecular Formula: C78H57N23OS+4
• Molecular Weight: 1367.56 g/mol
• Exact Mass: 1366.50
• IUPAC Name: 4-(4-methyl-3-pyridinyl)-3-phenyl-3,5,8,9-tetrazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaene;11-methyl-1,4,5,15-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-4,5,15-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-thia-4,8,15-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13(18),14,16-octaene;11-(trideuteriomethyl)-1,4,5,15-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene
• SMILES: C[n+]1c2n(c3cn4ncccc4c31)Cc1ccncc1-2.Cc1ccncc1-c1nc2cn3ncccc3c2n1-c1ccccc1.[2H]C([2H])([2H])[n+]1c2n(c3cn4ncccc4c31)Cc1ccncc1-2.c1cnc2c3c(cn2c1)sc1[n+]3Cc2ccncc2-1.c1cnn2cc3c(oc4[n+]3Cc3ccncc3-4)c2c1
• InChI: InChI=1S/C20H15N5.2C15H12N5.C14H9N4O.C14H9N4S/c1-14-9-11-21-12-16(14)20-23-17-13-24-18(8-5-10-22-24)19(17)25(20)15-6-3-2-4-7-15;2*1-18-14-12-3-2-5-17-20(12)9-13(14)19-8-10-4-6-16-7-11(10)15(18)19;1-2-11-13-12(8-18(11)16-4-1)17-7-9-3-5-15-6-10(9)14(17)19-13;1-3-16-13-12-11(8-17(13)5-1)19-14-10-6-15-4-2-9(10)7-18(12)14/h2-13H,1H3;2*2-7,9H,8H2,1H3;2*1-6,8H,7H2/q;4*+1/i;1D3
• InChIKey: YUXISGHMRBYYKY-IOWXISALSA-N
• XLogP: 11.17
• TPSA: 207.29 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 3
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.56
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3-pyridinyl)-3-phenyl-3,5,8,9-tetrazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaene;11-methyl-1,4,5,15-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-4,5,15-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-thia-4,8,15-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13(18),14,16-octaene;11-(trideuteriomethyl)-1,4,5,15-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene?

The IUPAC name of 4-(4-methyl-3-pyridinyl)-3-phenyl-3,5,8,9-tetrazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaene;11-methyl-1,4,5,15-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-4,5,15-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-thia-4,8,15-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13(18),14,16-octaene;11-(trideuteriomethyl)-1,4,5,15-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene (CID 157068453) is 4-(4-methyl-3-pyridinyl)-3-phenyl-3,5,8,9-tetrazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaene;11-methyl-1,4,5,15-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-4,5,15-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-thia-4,8,15-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13(18),14,16-octaene;11-(trideuteriomethyl)-1,4,5,15-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene.

What is the SMILES notation for 4-(4-methyl-3-pyridinyl)-3-phenyl-3,5,8,9-tetrazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaene;11-methyl-1,4,5,15-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-4,5,15-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-thia-4,8,15-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13(18),14,16-octaene;11-(trideuteriomethyl)-1,4,5,15-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene?

The canonical SMILES for 4-(4-methyl-3-pyridinyl)-3-phenyl-3,5,8,9-tetrazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaene;11-methyl-1,4,5,15-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-4,5,15-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-thia-4,8,15-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13(18),14,16-octaene;11-(trideuteriomethyl)-1,4,5,15-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene is C[n+]1c2n(c3cn4ncccc4c31)Cc1ccncc1-2.Cc1ccncc1-c1nc2cn3ncccc3c2n1-c1ccccc1.[2H]C([2H])([2H])[n+]1c2n(c3cn4ncccc4c31)Cc1ccncc1-2.c1cnc2c3c(cn2c1)sc1[n+]3Cc2ccncc2-1.c1cnn2cc3c(oc4[n+]3Cc3ccncc3-4)c2c1.

What is the InChIKey of 4-(4-methyl-3-pyridinyl)-3-phenyl-3,5,8,9-tetrazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaene;11-methyl-1,4,5,15-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-4,5,15-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-thia-4,8,15-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13(18),14,16-octaene;11-(trideuteriomethyl)-1,4,5,15-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene?

The InChIKey is YUXISGHMRBYYKY-IOWXISALSA-N. The full InChI is InChI=1S/C20H15N5.2C15H12N5.C14H9N4O.C14H9N4S/c1-14-9-11-21-12-16(14)20-23-17-13-24-18(8-5-10-22-24)19(17)25(20)15-6-3-2-4-7-15;2*1-18-14-12-3-2-5-17-20(12)9-13(14)19-8-10-4-6-16-7-11(10)15(18)19;1-2-11-13-12(8-18(11)16-4-1)17-7-9-3-5-15-6-10(9)14(17)19-13;1-3-16-13-12-11(8-17(13)5-1)19-14-10-6-15-4-2-9(10)7-18(12)14/h2-13H,1H3;2*2-7,9H,8H2,1H3;2*1-6,8H,7H2/q;4*+1/i;1D3;;;.

What are the key properties of 4-(4-methyl-3-pyridinyl)-3-phenyl-3,5,8,9-tetrazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaene;11-methyl-1,4,5,15-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-4,5,15-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-thia-4,8,15-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13(18),14,16-octaene;11-(trideuteriomethyl)-1,4,5,15-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene?

4-(4-methyl-3-pyridinyl)-3-phenyl-3,5,8,9-tetrazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaene;11-methyl-1,4,5,15-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-4,5,15-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-thia-4,8,15-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13(18),14,16-octaene;11-(trideuteriomethyl)-1,4,5,15-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene has a molecular weight of 1367.56 g/mol, XLogP of 11.17, 3 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methyl-3-pyridinyl)-3-phenyl-3,5,8,9-tetrazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaene;11-methyl-1,4,5,15-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-4,5,15-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-thia-4,8,15-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13(18),14,16-octaene;11-(trideuteriomethyl)-1,4,5,15-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene is sourced from PubChem (CID 157068453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).