2-(7-methyl-6,7-dihydrodibenzofuran-4-yl)-4-(2-phenylphenyl)-6-[3-(4-phenylphenyl)phenanthren-9-yl]-1,3,5-triazine

C54H37N3O — CID 139442351

About 2-(7-methyl-6,7-dihydrodibenzofuran-4-yl)-4-(2-phenylphenyl)-6-[3-(4-phenylphenyl)phenanthren-9-yl]-1,3,5-triazine

2-(7-methyl-6,7-dihydrodibenzofuran-4-yl)-4-(2-phenylphenyl)-6-[3-(4-phenylphenyl)phenanthren-9-yl]-1,3,5-triazine (PubChem CID 139442351) has the molecular formula C54H37N3O and a molecular weight of 743.91 g/mol. Its IUPAC name is 2-(7-methyl-6,7-dihydrodibenzofuran-4-yl)-4-(2-phenylphenyl)-6-[3-(4-phenylphenyl)phenanthren-9-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(7-methyl-6,7-dihydrodibenzofuran-4-yl)-4-(2-phenylphenyl)-6-[3-(4-phenylphenyl)phenanthren-9-yl]-1,3,5-triazine
• PubChem CID: 139442351
• Molecular Formula: C54H37N3O
• Molecular Weight: 743.91 g/mol
• Exact Mass: 743.29
• IUPAC Name: 2-(7-methyl-6,7-dihydrodibenzofuran-4-yl)-4-(2-phenylphenyl)-6-[3-(4-phenylphenyl)phenanthren-9-yl]-1,3,5-triazine
• SMILES: CC1C=Cc2c(oc3c(-c4nc(-c5ccccc5-c5ccccc5)nc(-c5cc6ccc(-c7ccc(-c8ccccc8)cc7)cc6c6ccccc56)n4)cccc23)C1
• InChI: InChI=1S/C54H37N3O/c1-34-23-30-44-45-21-12-22-47(51(45)58-50(44)31-34)53-55-52(46-20-11-8-17-41(46)38-15-6-3-7-16-38)56-54(57-53)49-33-40-29-28-39(32-48(40)42-18-9-10-19-43(42)49)37-26-24-36(25-27-37)35-13-4-2-5-14-35/h2-30,32-34H,31H2,1H3
• InChIKey: NHEKNVUQUYDYSR-UHFFFAOYSA-N
• XLogP: 14.13
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.91
LogP ≤ 5	14.13
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-(7-methyl-6,7-dihydrodibenzofuran-4-yl)-4-(2-phenylphenyl)-6-[3-(4-phenylphenyl)phenanthren-9-yl]-1,3,5-triazine?

The IUPAC name of 2-(7-methyl-6,7-dihydrodibenzofuran-4-yl)-4-(2-phenylphenyl)-6-[3-(4-phenylphenyl)phenanthren-9-yl]-1,3,5-triazine (CID 139442351) is 2-(7-methyl-6,7-dihydrodibenzofuran-4-yl)-4-(2-phenylphenyl)-6-[3-(4-phenylphenyl)phenanthren-9-yl]-1,3,5-triazine.

What is the SMILES notation for 2-(7-methyl-6,7-dihydrodibenzofuran-4-yl)-4-(2-phenylphenyl)-6-[3-(4-phenylphenyl)phenanthren-9-yl]-1,3,5-triazine?

The canonical SMILES for 2-(7-methyl-6,7-dihydrodibenzofuran-4-yl)-4-(2-phenylphenyl)-6-[3-(4-phenylphenyl)phenanthren-9-yl]-1,3,5-triazine is CC1C=Cc2c(oc3c(-c4nc(-c5ccccc5-c5ccccc5)nc(-c5cc6ccc(-c7ccc(-c8ccccc8)cc7)cc6c6ccccc56)n4)cccc23)C1.

What is the InChIKey of 2-(7-methyl-6,7-dihydrodibenzofuran-4-yl)-4-(2-phenylphenyl)-6-[3-(4-phenylphenyl)phenanthren-9-yl]-1,3,5-triazine?

The InChIKey is NHEKNVUQUYDYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N3O/c1-34-23-30-44-45-21-12-22-47(51(45)58-50(44)31-34)53-55-52(46-20-11-8-17-41(46)38-15-6-3-7-16-38)56-54(57-53)49-33-40-29-28-39(32-48(40)42-18-9-10-19-43(42)49)37-26-24-36(25-27-37)35-13-4-2-5-14-35/h2-30,32-34H,31H2,1H3.

What are the key properties of 2-(7-methyl-6,7-dihydrodibenzofuran-4-yl)-4-(2-phenylphenyl)-6-[3-(4-phenylphenyl)phenanthren-9-yl]-1,3,5-triazine?

2-(7-methyl-6,7-dihydrodibenzofuran-4-yl)-4-(2-phenylphenyl)-6-[3-(4-phenylphenyl)phenanthren-9-yl]-1,3,5-triazine has a molecular weight of 743.91 g/mol, XLogP of 14.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-methyl-6,7-dihydrodibenzofuran-4-yl)-4-(2-phenylphenyl)-6-[3-(4-phenylphenyl)phenanthren-9-yl]-1,3,5-triazine is sourced from PubChem (CID 139442351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).