23-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-23-azapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(16),2,4,6,8,10,12,14,17,19,21-undecaene

C55H36N4 — CID 166953373

About 23-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-23-azapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(16),2,4,6,8,10,12,14,17,19,21-undecaene

23-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-23-azapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(16),2,4,6,8,10,12,14,17,19,21-undecaene (PubChem CID 166953373) has the molecular formula C55H36N4 and a molecular weight of 752.92 g/mol. Its IUPAC name is 23-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-23-azapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(16),2,4,6,8,10,12,14,17,19,21-undecaene.

Molecular Properties

• Compound Name: 23-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-23-azapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(16),2,4,6,8,10,12,14,17,19,21-undecaene
• PubChem CID: 166953373
• Molecular Formula: C55H36N4
• Molecular Weight: 752.92 g/mol
• Exact Mass: 752.29
• IUPAC Name: 23-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-23-azapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(16),2,4,6,8,10,12,14,17,19,21-undecaene
• SMILES: C1=C(c2ccccc2)c2ccccc2-c2c(n(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)c3ccccc23)-c2ccccc21
• InChI: InChI=1S/C55H36N4/c1-4-18-37(19-5-1)49-36-42-24-10-11-29-45(42)52-51(47-31-13-12-30-46(47)49)48-32-14-15-33-50(48)59(52)44-28-17-26-41(35-44)40-25-16-27-43(34-40)55-57-53(38-20-6-2-7-21-38)56-54(58-55)39-22-8-3-9-23-39/h1-36H/b42-36?,49-36?,49-46?,51-47-,52-45+
• InChIKey: DWMWQTZOAQJBMM-FVXDAFMRSA-N
• XLogP: 13.72
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.92
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-23-azapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(16),2,4,6,8,10,12,14,17,19,21-undecaene?

The IUPAC name of 23-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-23-azapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(16),2,4,6,8,10,12,14,17,19,21-undecaene (CID 166953373) is 23-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-23-azapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(16),2,4,6,8,10,12,14,17,19,21-undecaene.

What is the SMILES notation for 23-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-23-azapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(16),2,4,6,8,10,12,14,17,19,21-undecaene?

The canonical SMILES for 23-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-23-azapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(16),2,4,6,8,10,12,14,17,19,21-undecaene is C1=C(c2ccccc2)c2ccccc2-c2c(n(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)c3ccccc23)-c2ccccc21.

What is the InChIKey of 23-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-23-azapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(16),2,4,6,8,10,12,14,17,19,21-undecaene?

The InChIKey is DWMWQTZOAQJBMM-FVXDAFMRSA-N. The full InChI is InChI=1S/C55H36N4/c1-4-18-37(19-5-1)49-36-42-24-10-11-29-45(42)52-51(47-31-13-12-30-46(47)49)48-32-14-15-33-50(48)59(52)44-28-17-26-41(35-44)40-25-16-27-43(34-40)55-57-53(38-20-6-2-7-21-38)56-54(58-55)39-22-8-3-9-23-39/h1-36H/b42-36?,49-36?,49-46?,51-47-,52-45+.

What are the key properties of 23-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-23-azapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(16),2,4,6,8,10,12,14,17,19,21-undecaene?

23-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-23-azapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(16),2,4,6,8,10,12,14,17,19,21-undecaene has a molecular weight of 752.92 g/mol, XLogP of 13.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-23-azapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(16),2,4,6,8,10,12,14,17,19,21-undecaene is sourced from PubChem (CID 166953373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).