2-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C51H33N3 — CID 58233285

About 2-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 58233285) has the molecular formula C51H33N3 and a molecular weight of 687.85 g/mol. Its IUPAC name is 2-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 58233285
• Molecular Formula: C51H33N3
• Molecular Weight: 687.85 g/mol
• Exact Mass: 687.27
• IUPAC Name: 2-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4ccc4c(-c6ccccc6)c6ccccc6c(-c6ccccc6)c45)cc3)n2)cc1
• InChI: InChI=1S/C51H33N3/c1-5-16-35(17-6-1)46-43-24-13-14-25-44(43)47(36-18-7-2-8-19-36)48-42-27-15-26-40(41(42)32-33-45(46)48)34-28-30-39(31-29-34)51-53-49(37-20-9-3-10-21-37)52-50(54-51)38-22-11-4-12-23-38/h1-33H
• InChIKey: XTTOJGOXVIABJT-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.85
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 58233285) is 2-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4ccc4c(-c6ccccc6)c6ccccc6c(-c6ccccc6)c45)cc3)n2)cc1.

What is the InChIKey of 2-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is XTTOJGOXVIABJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3/c1-5-16-35(17-6-1)46-43-24-13-14-25-44(43)47(36-18-7-2-8-19-36)48-42-27-15-26-40(41(42)32-33-45(46)48)34-28-30-39(31-29-34)51-53-49(37-20-9-3-10-21-37)52-50(54-51)38-22-11-4-12-23-38/h1-33H.

What are the key properties of 2-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

2-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 687.85 g/mol, XLogP of 13.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 58233285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).