3-(2-methylphenyl)-7-phenyl-2,4,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;19-methyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;13-oxa-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-thia-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;19-(trideuteriomethyl)-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene

C83H62N18OS+4 — CID 159249677

About 3-(2-methylphenyl)-7-phenyl-2,4,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;19-methyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;13-oxa-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-thia-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;19-(trideuteriomethyl)-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene

3-(2-methylphenyl)-7-phenyl-2,4,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;19-methyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;13-oxa-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-thia-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;19-(trideuteriomethyl)-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene (PubChem CID 159249677) has the molecular formula C83H62N18OS+4 and a molecular weight of 1362.62 g/mol. Its IUPAC name is 3-(2-methylphenyl)-7-phenyl-2,4,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;19-methyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;13-oxa-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-thia-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;19-(trideuteriomethyl)-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene.

Molecular Properties

• Compound Name: 3-(2-methylphenyl)-7-phenyl-2,4,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;19-methyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;13-oxa-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-thia-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;19-(trideuteriomethyl)-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene
• PubChem CID: 159249677
• Molecular Formula: C83H62N18OS+4
• Molecular Weight: 1362.62 g/mol
• Exact Mass: 1361.52
• IUPAC Name: 3-(2-methylphenyl)-7-phenyl-2,4,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;19-methyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;13-oxa-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-thia-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;19-(trideuteriomethyl)-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene
• SMILES: Cc1ccccc1-c1ncc2n(-c3ccccc3)c3ncccc3n12.Cn1c2cccnc2[n+]2cn3c(c12)-c1ccccc1C3.[2H]C([2H])([2H])n1c2cccnc2[n+]2cn3c(c12)-c1ccccc1C3.c1ccc2c(c1)C[n+]1cc3oc4ncccc4n3c1-2.c1ccc2c(c1)C[n+]1cc3sc4ncccc4n3c1-2
• InChI: InChI=1S/C21H16N4.2C16H13N4.C15H10N3O.C15H10N3S/c1-15-8-5-6-11-17(15)20-23-14-19-24(16-9-3-2-4-10-16)21-18(25(19)20)12-7-13-22-21;2*1-18-13-7-4-8-17-15(13)20-10-19-9-11-5-2-3-6-12(11)14(19)16(18)20;2*1-2-5-11-10(4-1)8-17-9-13-18(15(11)17)12-6-3-7-16-14(12)19-13/h2-14H,1H3;2*2-8,10H,9H2,1H3;2*1-7,9H,8H2/q;4*+1/i;1D3
• InChIKey: ACPJOKFIWMDBPA-IOWXISALSA-N
• XLogP: 14.19
• TPSA: 144.32 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1362.62
LogP ≤ 5	14.19
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-(2-methylphenyl)-7-phenyl-2,4,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;19-methyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;13-oxa-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-thia-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;19-(trideuteriomethyl)-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene?

The IUPAC name of 3-(2-methylphenyl)-7-phenyl-2,4,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;19-methyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;13-oxa-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-thia-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;19-(trideuteriomethyl)-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene (CID 159249677) is 3-(2-methylphenyl)-7-phenyl-2,4,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;19-methyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;13-oxa-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-thia-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;19-(trideuteriomethyl)-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene.

What is the SMILES notation for 3-(2-methylphenyl)-7-phenyl-2,4,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;19-methyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;13-oxa-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-thia-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;19-(trideuteriomethyl)-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene?

The canonical SMILES for 3-(2-methylphenyl)-7-phenyl-2,4,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;19-methyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;13-oxa-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-thia-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;19-(trideuteriomethyl)-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene is Cc1ccccc1-c1ncc2n(-c3ccccc3)c3ncccc3n12.Cn1c2cccnc2[n+]2cn3c(c12)-c1ccccc1C3.[2H]C([2H])([2H])n1c2cccnc2[n+]2cn3c(c12)-c1ccccc1C3.c1ccc2c(c1)C[n+]1cc3oc4ncccc4n3c1-2.c1ccc2c(c1)C[n+]1cc3sc4ncccc4n3c1-2.

What is the InChIKey of 3-(2-methylphenyl)-7-phenyl-2,4,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;19-methyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;13-oxa-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-thia-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;19-(trideuteriomethyl)-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene?

The InChIKey is ACPJOKFIWMDBPA-IOWXISALSA-N. The full InChI is InChI=1S/C21H16N4.2C16H13N4.C15H10N3O.C15H10N3S/c1-15-8-5-6-11-17(15)20-23-14-19-24(16-9-3-2-4-10-16)21-18(25(19)20)12-7-13-22-21;2*1-18-13-7-4-8-17-15(13)20-10-19-9-11-5-2-3-6-12(11)14(19)16(18)20;2*1-2-5-11-10(4-1)8-17-9-13-18(15(11)17)12-6-3-7-16-14(12)19-13/h2-14H,1H3;2*2-8,10H,9H2,1H3;2*1-7,9H,8H2/q;4*+1/i;1D3;;;.

What are the key properties of 3-(2-methylphenyl)-7-phenyl-2,4,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;19-methyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;13-oxa-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-thia-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;19-(trideuteriomethyl)-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene?

3-(2-methylphenyl)-7-phenyl-2,4,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;19-methyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;13-oxa-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-thia-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;19-(trideuteriomethyl)-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene has a molecular weight of 1362.62 g/mol, XLogP of 14.19, 3 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methylphenyl)-7-phenyl-2,4,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;19-methyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;13-oxa-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-thia-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;19-(trideuteriomethyl)-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene is sourced from PubChem (CID 159249677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).