8-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-8-[3-[8-[3-[8-(4-methyl-2-pyridinyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C55H37N9 — CID 155614344

About 8-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-8-[3-[8-[3-[8-(4-methyl-2-pyridinyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-8-[3-[8-[3-[8-(4-methyl-2-pyridinyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 155614344) has the molecular formula C55H37N9 and a molecular weight of 823.96 g/mol. Its IUPAC name is 8-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-8-[3-[8-[3-[8-(4-methyl-2-pyridinyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 8-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-8-[3-[8-[3-[8-(4-methyl-2-pyridinyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 155614344
• Molecular Formula: C55H37N9
• Molecular Weight: 823.96 g/mol
• Exact Mass: 823.32
• IUPAC Name: 8-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-8-[3-[8-[3-[8-(4-methyl-2-pyridinyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: Cc1ccnc(C2(c3cccc(C4(c5cccc(C6(n7[c-][n+](C)cc7)c7cccnc7-c7ncccc76)c5)c5cccnc5-c5ncccc54)c3)c3cccnc3-c3ncccc32)c1
• InChI: InChI=1S/C55H37N9/c1-35-21-28-56-46(31-35)54(42-17-7-24-59-49(42)50-43(54)18-8-25-60-50)38-13-3-11-36(32-38)53(40-15-5-22-57-47(40)48-41(53)16-6-23-58-48)37-12-4-14-39(33-37)55(64-30-29-63(2)34-64)44-19-9-26-61-51(44)52-45(55)20-10-27-62-52/h3-33H,1-2H3
• InChIKey: MFQGASHCCNYEEI-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 99.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.96
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-8-[3-[8-[3-[8-(4-methyl-2-pyridinyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of 8-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-8-[3-[8-[3-[8-(4-methyl-2-pyridinyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 155614344) is 8-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-8-[3-[8-[3-[8-(4-methyl-2-pyridinyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for 8-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-8-[3-[8-[3-[8-(4-methyl-2-pyridinyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 8-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-8-[3-[8-[3-[8-(4-methyl-2-pyridinyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1ccnc(C2(c3cccc(C4(c5cccc(C6(n7[c-][n+](C)cc7)c7cccnc7-c7ncccc76)c5)c5cccnc5-c5ncccc54)c3)c3cccnc3-c3ncccc32)c1.

What is the InChIKey of 8-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-8-[3-[8-[3-[8-(4-methyl-2-pyridinyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is MFQGASHCCNYEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N9/c1-35-21-28-56-46(31-35)54(42-17-7-24-59-49(42)50-43(54)18-8-25-60-50)38-13-3-11-36(32-38)53(40-15-5-22-57-47(40)48-41(53)16-6-23-58-48)37-12-4-14-39(33-37)55(64-30-29-63(2)34-64)44-19-9-26-61-51(44)52-45(55)20-10-27-62-52/h3-33H,1-2H3.

What are the key properties of 8-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-8-[3-[8-[3-[8-(4-methyl-2-pyridinyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

8-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-8-[3-[8-[3-[8-(4-methyl-2-pyridinyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 823.96 g/mol, XLogP of 8.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-8-[3-[8-[3-[8-(4-methyl-2-pyridinyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 155614344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).