2-anthracen-2-yl-4-phenanthren-2-yl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine

C53H33N3 — CID 171598343

About 2-anthracen-2-yl-4-phenanthren-2-yl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine

2-anthracen-2-yl-4-phenanthren-2-yl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine (PubChem CID 171598343) has the molecular formula C53H33N3 and a molecular weight of 711.87 g/mol. Its IUPAC name is 2-anthracen-2-yl-4-phenanthren-2-yl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-anthracen-2-yl-4-phenanthren-2-yl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
• PubChem CID: 171598343
• Molecular Formula: C53H33N3
• Molecular Weight: 711.87 g/mol
• Exact Mass: 711.27
• IUPAC Name: 2-anthracen-2-yl-4-phenanthren-2-yl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
• SMILES: c1ccc(-c2ccc3cc(-c4cccc(-c5nc(-c6ccc7cc8ccccc8cc7c6)nc(-c6ccc7c(ccc8ccccc87)c6)n5)c4)ccc3c2)cc1
• InChI: InChI=1S/C53H33N3/c1-2-9-34(10-3-1)39-18-19-42-29-40(20-21-41(42)28-39)38-14-8-15-45(30-38)51-54-52(46-24-22-43-27-36-12-4-5-13-37(36)31-48(43)33-46)56-53(55-51)47-25-26-50-44(32-47)23-17-35-11-6-7-16-49(35)50/h1-33H
• InChIKey: IWZGHUILTYRYSV-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-anthracen-2-yl-4-phenanthren-2-yl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-anthracen-2-yl-4-phenanthren-2-yl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine (CID 171598343) is 2-anthracen-2-yl-4-phenanthren-2-yl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine.

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

The canonical SMILES for 2-anthracen-2-yl-4-phenanthren-2-yl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine is c1ccc(-c2ccc3cc(-c4cccc(-c5nc(-c6ccc7cc8ccccc8cc7c6)nc(-c6ccc7c(ccc8ccccc87)c6)n5)c4)ccc3c2)cc1.

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

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

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

2-anthracen-2-yl-4-phenanthren-2-yl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-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-anthracen-2-yl-4-phenanthren-2-yl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 171598343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).