4-dibenzofuran-4-yl-6-phenanthren-2-yl-2-(8-phenyldibenzofuran-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazine

C47H31N3O2 — CID 167029951

About 4-dibenzofuran-4-yl-6-phenanthren-2-yl-2-(8-phenyldibenzofuran-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazine

4-dibenzofuran-4-yl-6-phenanthren-2-yl-2-(8-phenyldibenzofuran-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 167029951) has the molecular formula C47H31N3O2 and a molecular weight of 669.78 g/mol. Its IUPAC name is 4-dibenzofuran-4-yl-6-phenanthren-2-yl-2-(8-phenyldibenzofuran-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

• Compound Name: 4-dibenzofuran-4-yl-6-phenanthren-2-yl-2-(8-phenyldibenzofuran-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazine
• PubChem CID: 167029951
• Molecular Formula: C47H31N3O2
• Molecular Weight: 669.78 g/mol
• Exact Mass: 669.24
• IUPAC Name: 4-dibenzofuran-4-yl-6-phenanthren-2-yl-2-(8-phenyldibenzofuran-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazine
• SMILES: c1ccc(-c2ccc3oc4cccc(C5NC(c6ccc7c(ccc8ccccc87)c6)=NC(c6cccc7c6oc6ccccc67)N5)c4c3c2)cc1
• InChI: InChI=1S/C47H31N3O2/c1-2-10-28(11-3-1)30-23-25-41-39(27-30)43-37(16-9-19-42(43)51-41)46-48-45(32-22-24-34-31(26-32)21-20-29-12-4-5-13-33(29)34)49-47(50-46)38-17-8-15-36-35-14-6-7-18-40(35)52-44(36)38/h1-27,46-47,50H,(H,48,49)
• InChIKey: GXBAQXOFLXUVPD-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 62.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.78
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	2
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 4-dibenzofuran-4-yl-6-phenanthren-2-yl-2-(8-phenyldibenzofuran-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazine?

The IUPAC name of 4-dibenzofuran-4-yl-6-phenanthren-2-yl-2-(8-phenyldibenzofuran-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazine (CID 167029951) is 4-dibenzofuran-4-yl-6-phenanthren-2-yl-2-(8-phenyldibenzofuran-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazine.

What is the SMILES notation for 4-dibenzofuran-4-yl-6-phenanthren-2-yl-2-(8-phenyldibenzofuran-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazine?

The canonical SMILES for 4-dibenzofuran-4-yl-6-phenanthren-2-yl-2-(8-phenyldibenzofuran-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazine is c1ccc(-c2ccc3oc4cccc(C5NC(c6ccc7c(ccc8ccccc87)c6)=NC(c6cccc7c6oc6ccccc67)N5)c4c3c2)cc1.

What is the InChIKey of 4-dibenzofuran-4-yl-6-phenanthren-2-yl-2-(8-phenyldibenzofuran-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazine?

The InChIKey is GXBAQXOFLXUVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3O2/c1-2-10-28(11-3-1)30-23-25-41-39(27-30)43-37(16-9-19-42(43)51-41)46-48-45(32-22-24-34-31(26-32)21-20-29-12-4-5-13-33(29)34)49-47(50-46)38-17-8-15-36-35-14-6-7-18-40(35)52-44(36)38/h1-27,46-47,50H,(H,48,49).

What are the key properties of 4-dibenzofuran-4-yl-6-phenanthren-2-yl-2-(8-phenyldibenzofuran-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazine?

4-dibenzofuran-4-yl-6-phenanthren-2-yl-2-(8-phenyldibenzofuran-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 669.78 g/mol, XLogP of 11.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzofuran-4-yl-6-phenanthren-2-yl-2-(8-phenyldibenzofuran-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 167029951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).