2-(1-benzofuran-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine

C49H29N3O2 — CID 146183628

About 2-(1-benzofuran-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine

2-(1-benzofuran-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine (PubChem CID 146183628) has the molecular formula C49H29N3O2 and a molecular weight of 691.79 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine
• PubChem CID: 146183628
• Molecular Formula: C49H29N3O2
• Molecular Weight: 691.79 g/mol
• Exact Mass: 691.23
• IUPAC Name: 2-(1-benzofuran-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine
• SMILES: c1ccc(-c2c3ccccc3c(-c3ccc(-c4nc(-c5ccc6c(c5)oc5ccccc56)nc(-c5cc6ccccc6o5)n4)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C49H29N3O2/c1-2-12-30(13-3-1)45-37-16-5-7-18-39(37)46(40-19-8-6-17-38(40)45)31-22-24-32(25-23-31)47-50-48(52-49(51-47)44-28-33-14-4-10-20-41(33)53-44)34-26-27-36-35-15-9-11-21-42(35)54-43(36)29-34/h1-29H
• InChIKey: VLVAMVWITVSAPS-UHFFFAOYSA-N
• XLogP: 13.16
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.79
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-(1-benzofuran-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine (CID 146183628) is 2-(1-benzofuran-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-(1-benzofuran-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2-(1-benzofuran-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine is c1ccc(-c2c3ccccc3c(-c3ccc(-c4nc(-c5ccc6c(c5)oc5ccccc56)nc(-c5cc6ccccc6o5)n4)cc3)c3ccccc23)cc1.

What is the InChIKey of 2-(1-benzofuran-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine?

The InChIKey is VLVAMVWITVSAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3O2/c1-2-12-30(13-3-1)45-37-16-5-7-18-39(37)46(40-19-8-6-17-38(40)45)31-22-24-32(25-23-31)47-50-48(52-49(51-47)44-28-33-14-4-10-20-41(33)53-44)34-26-27-36-35-15-9-11-21-42(35)54-43(36)29-34/h1-29H.

What are the key properties of 2-(1-benzofuran-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine?

2-(1-benzofuran-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine has a molecular weight of 691.79 g/mol, XLogP of 13.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-4-dibenzofuran-3-yl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 146183628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).