2-naphthalen-2-yl-4-(7-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine

C45H29N3O — CID 170246939

About 2-naphthalen-2-yl-4-(7-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine

2-naphthalen-2-yl-4-(7-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine (PubChem CID 170246939) has the molecular formula C45H29N3O and a molecular weight of 627.75 g/mol. Its IUPAC name is 2-naphthalen-2-yl-4-(7-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-naphthalen-2-yl-4-(7-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine
• PubChem CID: 170246939
• Molecular Formula: C45H29N3O
• Molecular Weight: 627.75 g/mol
• Exact Mass: 627.23
• IUPAC Name: 2-naphthalen-2-yl-4-(7-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine
• SMILES: c1ccc(C2=NC(c3cccc4oc5cc(-c6ccc7c(ccc8ccccc87)c6)ccc5c34)=NC(c3ccc4ccccc4c3)N2)cc1
• InChI: InChI=1S/C45H29N3O/c1-2-11-30(12-3-1)43-46-44(35-20-17-28-9-4-5-13-31(28)26-35)48-45(47-43)39-15-8-16-40-42(39)38-24-22-33(27-41(38)49-40)32-21-23-37-34(25-32)19-18-29-10-6-7-14-36(29)37/h1-27,44H,(H,46,47,48)
• InChIKey: GRVKNCHSMRFNBR-UHFFFAOYSA-N
• XLogP: 11.21
• TPSA: 49.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.75
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	1
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-naphthalen-2-yl-4-(7-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine?

The IUPAC name of 2-naphthalen-2-yl-4-(7-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine (CID 170246939) is 2-naphthalen-2-yl-4-(7-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine.

What is the SMILES notation for 2-naphthalen-2-yl-4-(7-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine?

The canonical SMILES for 2-naphthalen-2-yl-4-(7-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine is c1ccc(C2=NC(c3cccc4oc5cc(-c6ccc7c(ccc8ccccc87)c6)ccc5c34)=NC(c3ccc4ccccc4c3)N2)cc1.

What is the InChIKey of 2-naphthalen-2-yl-4-(7-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine?

The InChIKey is GRVKNCHSMRFNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3O/c1-2-11-30(12-3-1)43-46-44(35-20-17-28-9-4-5-13-31(28)26-35)48-45(47-43)39-15-8-16-40-42(39)38-24-22-33(27-41(38)49-40)32-21-23-37-34(25-32)19-18-29-10-6-7-14-36(29)37/h1-27,44H,(H,46,47,48).

What are the key properties of 2-naphthalen-2-yl-4-(7-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine?

2-naphthalen-2-yl-4-(7-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine has a molecular weight of 627.75 g/mol, XLogP of 11.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-2-yl-4-(7-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine is sourced from PubChem (CID 170246939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).