2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine

C53H33N3 — CID 176632195

About 2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine

2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine (PubChem CID 176632195) has the molecular formula C53H33N3 and a molecular weight of 711.87 g/mol. Its IUPAC name is 2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine
• PubChem CID: 176632195
• Molecular Formula: C53H33N3
• Molecular Weight: 711.87 g/mol
• Exact Mass: 711.27
• IUPAC Name: 2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine
• SMILES: c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5c6ccccc6cc6c5ccc5ccccc56)c5ccccc45)n3)c3ccccc3c2)cc1
• InChI: InChI=1S/C53H33N3/c1-3-15-34(16-4-1)39-31-37-20-8-11-23-41(37)49(33-39)53-55-51(36-18-5-2-6-19-36)54-52(56-53)47-30-29-45(43-25-13-14-26-44(43)47)50-42-24-12-9-21-38(42)32-48-40-22-10-7-17-35(40)27-28-46(48)50/h1-33H
• InChIKey: MPALQDMUXRAWTM-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.87
LogP ≤ 5	13.97
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-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine?

The IUPAC name of 2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine (CID 176632195) is 2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine.

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

The canonical SMILES for 2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine is c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5c6ccccc6cc6c5ccc5ccccc56)c5ccccc45)n3)c3ccccc3c2)cc1.

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

The InChIKey is MPALQDMUXRAWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3/c1-3-15-34(16-4-1)39-31-37-20-8-11-23-41(37)49(33-39)53-55-51(36-18-5-2-6-19-36)54-52(56-53)47-30-29-45(43-25-13-14-26-44(43)47)50-42-24-12-9-21-38(42)32-48-40-22-10-7-17-35(40)27-28-46(48)50/h1-33H.

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

2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine has a molecular weight of 711.87 g/mol, XLogP of 13.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine is sourced from PubChem (CID 176632195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).