2-(4-dibenzofuran-1-ylphenyl)-4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-phenyl-1,3,5-triazine

C55H31N3O — CID 167412294

About 2-(4-dibenzofuran-1-ylphenyl)-4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-phenyl-1,3,5-triazine

2-(4-dibenzofuran-1-ylphenyl)-4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-phenyl-1,3,5-triazine (PubChem CID 167412294) has the molecular formula C55H31N3O and a molecular weight of 749.87 g/mol. Its IUPAC name is 2-(4-dibenzofuran-1-ylphenyl)-4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(4-dibenzofuran-1-ylphenyl)-4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-phenyl-1,3,5-triazine
• PubChem CID: 167412294
• Molecular Formula: C55H31N3O
• Molecular Weight: 749.87 g/mol
• Exact Mass: 749.25
• IUPAC Name: 2-(4-dibenzofuran-1-ylphenyl)-4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cccc5oc6ccccc6c45)cc3)nc(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)n2)cc1
• InChI: InChI=1S/C55H31N3O/c1-2-10-36(11-3-1)53-56-54(37-27-22-32(23-28-37)40-16-9-21-47-52(40)44-15-4-5-20-46(44)59-47)58-55(57-53)39-30-38-29-26-35-13-7-18-42-41-17-6-12-33-24-25-34-14-8-19-43(50(34)48(33)41)45(31-39)51(38)49(35)42/h1-31H/b42-41-,45-43-
• InChIKey: ATQOBMDFQNLOAY-VYSMGLPSSA-N
• XLogP: 14.80
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.87
LogP ≤ 5	14.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-dibenzofuran-1-ylphenyl)-4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(4-dibenzofuran-1-ylphenyl)-4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-phenyl-1,3,5-triazine (CID 167412294) is 2-(4-dibenzofuran-1-ylphenyl)-4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-(4-dibenzofuran-1-ylphenyl)-4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-(4-dibenzofuran-1-ylphenyl)-4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4cccc5oc6ccccc6c45)cc3)nc(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)n2)cc1.

What is the InChIKey of 2-(4-dibenzofuran-1-ylphenyl)-4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-phenyl-1,3,5-triazine?

The InChIKey is ATQOBMDFQNLOAY-VYSMGLPSSA-N. The full InChI is InChI=1S/C55H31N3O/c1-2-10-36(11-3-1)53-56-54(37-27-22-32(23-28-37)40-16-9-21-47-52(40)44-15-4-5-20-46(44)59-47)58-55(57-53)39-30-38-29-26-35-13-7-18-42-41-17-6-12-33-24-25-34-14-8-19-43(50(34)48(33)41)45(31-39)51(38)49(35)42/h1-31H/b42-41-,45-43-.

What are the key properties of 2-(4-dibenzofuran-1-ylphenyl)-4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-phenyl-1,3,5-triazine?

2-(4-dibenzofuran-1-ylphenyl)-4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-phenyl-1,3,5-triazine has a molecular weight of 749.87 g/mol, XLogP of 14.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-dibenzofuran-1-ylphenyl)-4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 167412294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).