2-dibenzofuran-1-yl-4-[3-(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)phenyl]-6-phenyl-1,3,5-triazine

C55H31N3O — CID 167411949

About 2-dibenzofuran-1-yl-4-[3-(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)phenyl]-6-phenyl-1,3,5-triazine

2-dibenzofuran-1-yl-4-[3-(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)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 167411949) has the molecular formula C55H31N3O and a molecular weight of 749.87 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-4-[3-(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)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-1-yl-4-[3-(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)phenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 167411949
• Molecular Formula: C55H31N3O
• Molecular Weight: 749.87 g/mol
• Exact Mass: 749.25
• IUPAC Name: 2-dibenzofuran-1-yl-4-[3-(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)phenyl]-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3cccc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)c3)nc(-c3cccc4oc5ccccc5c34)n2)cc1
• InChI: InChI=1S/C55H31N3O/c1-2-11-35(12-3-1)53-56-54(58-55(57-53)44-22-10-24-47-52(44)43-18-4-5-23-46(43)59-47)38-17-6-16-36(29-38)39-30-37-28-27-34-14-8-20-41-40-19-7-13-32-25-26-33-15-9-21-42(50(33)48(32)40)45(31-39)51(37)49(34)41/h1-31H/b41-40-,45-42-
• InChIKey: OVNORCHXURFXLO-VQAPJGLXSA-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-dibenzofuran-1-yl-4-[3-(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)phenyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-1-yl-4-[3-(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)phenyl]-6-phenyl-1,3,5-triazine (CID 167411949) is 2-dibenzofuran-1-yl-4-[3-(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)phenyl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-1-yl-4-[3-(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)phenyl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-1-yl-4-[3-(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)phenyl]-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3cccc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)c3)nc(-c3cccc4oc5ccccc5c34)n2)cc1.

What is the InChIKey of 2-dibenzofuran-1-yl-4-[3-(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)phenyl]-6-phenyl-1,3,5-triazine?

The InChIKey is OVNORCHXURFXLO-VQAPJGLXSA-N. The full InChI is InChI=1S/C55H31N3O/c1-2-11-35(12-3-1)53-56-54(58-55(57-53)44-22-10-24-47-52(44)43-18-4-5-23-46(43)59-47)38-17-6-16-36(29-38)39-30-37-28-27-34-14-8-20-41-40-19-7-13-32-25-26-33-15-9-21-42(50(33)48(32)40)45(31-39)51(37)49(34)41/h1-31H/b41-40-,45-42-.

What are the key properties of 2-dibenzofuran-1-yl-4-[3-(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)phenyl]-6-phenyl-1,3,5-triazine?

2-dibenzofuran-1-yl-4-[3-(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)phenyl]-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-dibenzofuran-1-yl-4-[3-(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)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 167411949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).