2,4-di(dibenzofuran-2-yl)-6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-1,3,5-triazine

C55H31N3O2 — CID 137393567

About 2,4-di(dibenzofuran-2-yl)-6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-1,3,5-triazine

2,4-di(dibenzofuran-2-yl)-6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-1,3,5-triazine (PubChem CID 137393567) has the molecular formula C55H31N3O2 and a molecular weight of 765.87 g/mol. Its IUPAC name is 2,4-di(dibenzofuran-2-yl)-6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-di(dibenzofuran-2-yl)-6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-1,3,5-triazine
• PubChem CID: 137393567
• Molecular Formula: C55H31N3O2
• Molecular Weight: 765.87 g/mol
• Exact Mass: 765.24
• IUPAC Name: 2,4-di(dibenzofuran-2-yl)-6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-1,3,5-triazine
• SMILES: c1ccc2c(c1)oc1ccc(-c3nc(-c4ccc(-c5cc6c7ccccc7c7ccccc7c6c6ccccc56)cc4)nc(-c4ccc5oc6ccccc6c5c4)n3)cc12
• InChI: InChI=1S/C55H31N3O2/c1-2-13-38-36(11-1)37-12-3-5-17-42(37)52-43-18-6-4-14-39(43)44(31-47(38)52)32-21-23-33(24-22-32)53-56-54(34-25-27-50-45(29-34)40-15-7-9-19-48(40)59-50)58-55(57-53)35-26-28-51-46(30-35)41-16-8-10-20-49(41)60-51/h1-31H
• InChIKey: WAHYEZPJLDUIPI-UHFFFAOYSA-N
• XLogP: 14.95
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.87
LogP ≤ 5	14.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-di(dibenzofuran-2-yl)-6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-1,3,5-triazine?

The IUPAC name of 2,4-di(dibenzofuran-2-yl)-6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-1,3,5-triazine (CID 137393567) is 2,4-di(dibenzofuran-2-yl)-6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2,4-di(dibenzofuran-2-yl)-6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2,4-di(dibenzofuran-2-yl)-6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-1,3,5-triazine is c1ccc2c(c1)oc1ccc(-c3nc(-c4ccc(-c5cc6c7ccccc7c7ccccc7c6c6ccccc56)cc4)nc(-c4ccc5oc6ccccc6c5c4)n3)cc12.

What is the InChIKey of 2,4-di(dibenzofuran-2-yl)-6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-1,3,5-triazine?

The InChIKey is WAHYEZPJLDUIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H31N3O2/c1-2-13-38-36(11-1)37-12-3-5-17-42(37)52-43-18-6-4-14-39(43)44(31-47(38)52)32-21-23-33(24-22-32)53-56-54(34-25-27-50-45(29-34)40-15-7-9-19-48(40)59-50)58-55(57-53)35-26-28-51-46(30-35)41-16-8-10-20-49(41)60-51/h1-31H.

What are the key properties of 2,4-di(dibenzofuran-2-yl)-6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-1,3,5-triazine?

2,4-di(dibenzofuran-2-yl)-6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-1,3,5-triazine has a molecular weight of 765.87 g/mol, XLogP of 14.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-di(dibenzofuran-2-yl)-6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 137393567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).