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

C53H33N3S — CID 139442256

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

2-dibenzothiophen-4-yl-4-phenyl-6-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3,5-triazine (PubChem CID 139442256) has the molecular formula C53H33N3S and a molecular weight of 743.94 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-phenyl-6-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-4-yl-4-phenyl-6-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3,5-triazine
• PubChem CID: 139442256
• Molecular Formula: C53H33N3S
• Molecular Weight: 743.94 g/mol
• Exact Mass: 743.24
• IUPAC Name: 2-dibenzothiophen-4-yl-4-phenyl-6-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3cccc(-c4cccc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c4)c3)nc(-c3cccc4c3sc3ccccc34)n2)cc1
• InChI: InChI=1S/C53H33N3S/c1-3-16-34(17-4-1)48-41-25-7-9-27-43(41)49(44-28-10-8-26-42(44)48)38-22-13-20-36(32-38)37-21-14-23-39(33-37)52-54-51(35-18-5-2-6-19-35)55-53(56-52)46-30-15-29-45-40-24-11-12-31-47(40)57-50(45)46/h1-33H
• InChIKey: NIMIUZLRKVYVGK-UHFFFAOYSA-N
• XLogP: 14.55
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.94
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-dibenzothiophen-4-yl-4-phenyl-6-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3,5-triazine (CID 139442256) is 2-dibenzothiophen-4-yl-4-phenyl-6-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzothiophen-4-yl-4-phenyl-6-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3,5-triazine is c1ccc(-c2nc(-c3cccc(-c4cccc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c4)c3)nc(-c3cccc4c3sc3ccccc34)n2)cc1.

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

The InChIKey is NIMIUZLRKVYVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3S/c1-3-16-34(17-4-1)48-41-25-7-9-27-43(41)49(44-28-10-8-26-42(44)48)38-22-13-20-36(32-38)37-21-14-23-39(33-37)52-54-51(35-18-5-2-6-19-35)55-53(56-52)46-30-15-29-45-40-24-11-12-31-47(40)57-50(45)46/h1-33H.

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

2-dibenzothiophen-4-yl-4-phenyl-6-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3,5-triazine has a molecular weight of 743.94 g/mol, XLogP of 14.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-4-yl-4-phenyl-6-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 139442256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).