2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-9-yl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazine

C51H29N3O2 — CID 174198668

About 2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-9-yl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazine

2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-9-yl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazine (PubChem CID 174198668) has the molecular formula C51H29N3O2 and a molecular weight of 715.81 g/mol. Its IUPAC name is 2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-9-yl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-9-yl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazine
• PubChem CID: 174198668
• Molecular Formula: C51H29N3O2
• Molecular Weight: 715.81 g/mol
• Exact Mass: 715.23
• IUPAC Name: 2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-9-yl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccc3c(c2)oc2cccc(-c4nc(-c5ccc6cc7c(cc6c5)oc5ccccc57)nc(-c5cc6ccccc6c6ccccc56)n4)c23)cc1
• InChI: InChI=1S/C51H29N3O2/c1-2-11-30(12-3-1)32-23-24-40-46(28-32)56-45-20-10-18-41(48(40)45)50-52-49(34-22-21-31-26-42-39-17-8-9-19-44(39)55-47(42)29-35(31)25-34)53-51(54-50)43-27-33-13-4-5-14-36(33)37-15-6-7-16-38(37)43/h1-29H
• InChIKey: WTDCSVVSSQLRDS-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.81
LogP ≤ 5	13.80
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-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-9-yl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazine?

The IUPAC name of 2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-9-yl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazine (CID 174198668) is 2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-9-yl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazine.

What is the SMILES notation for 2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-9-yl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazine?

The canonical SMILES for 2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-9-yl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazine is c1ccc(-c2ccc3c(c2)oc2cccc(-c4nc(-c5ccc6cc7c(cc6c5)oc5ccccc57)nc(-c5cc6ccccc6c6ccccc56)n4)c23)cc1.

What is the InChIKey of 2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-9-yl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazine?

The InChIKey is WTDCSVVSSQLRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N3O2/c1-2-11-30(12-3-1)32-23-24-40-46(28-32)56-45-20-10-18-41(48(40)45)50-52-49(34-22-21-31-26-42-39-17-8-9-19-44(39)55-47(42)29-35(31)25-34)53-51(54-50)43-27-33-13-4-5-14-36(33)37-15-6-7-16-38(37)43/h1-29H.

What are the key properties of 2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-9-yl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazine?

2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-9-yl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazine has a molecular weight of 715.81 g/mol, XLogP of 13.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-9-yl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazine is sourced from PubChem (CID 174198668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).