2-[4-(9-naphthalen-1-yl-10-naphthalen-2-ylanthracen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C55H35N3 — CID 58233412

About 2-[4-(9-naphthalen-1-yl-10-naphthalen-2-ylanthracen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-(9-naphthalen-1-yl-10-naphthalen-2-ylanthracen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 58233412) has the molecular formula C55H35N3 and a molecular weight of 737.91 g/mol. Its IUPAC name is 2-[4-(9-naphthalen-1-yl-10-naphthalen-2-ylanthracen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(9-naphthalen-1-yl-10-naphthalen-2-ylanthracen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 58233412
• Molecular Formula: C55H35N3
• Molecular Weight: 737.91 g/mol
• Exact Mass: 737.28
• IUPAC Name: 2-[4-(9-naphthalen-1-yl-10-naphthalen-2-ylanthracen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(-c6ccc7ccccc7c6)c6ccccc6c(-c6cccc7ccccc67)c5c4)cc3)n2)cc1
• InChI: InChI=1S/C55H35N3/c1-3-16-39(17-4-1)53-56-54(40-18-5-2-6-19-40)58-55(57-53)41-29-26-37(27-30-41)43-32-33-49-50(35-43)52(46-25-13-21-38-15-9-10-22-45(38)46)48-24-12-11-23-47(48)51(49)44-31-28-36-14-7-8-20-42(36)34-44/h1-35H
• InChIKey: UKKZISUGGVXYFR-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.91
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-(9-naphthalen-1-yl-10-naphthalen-2-ylanthracen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 58233412) is 2-[4-(9-naphthalen-1-yl-10-naphthalen-2-ylanthracen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[4-(9-naphthalen-1-yl-10-naphthalen-2-ylanthracen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(-c6ccc7ccccc7c6)c6ccccc6c(-c6cccc7ccccc67)c5c4)cc3)n2)cc1.

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

The InChIKey is UKKZISUGGVXYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N3/c1-3-16-39(17-4-1)53-56-54(40-18-5-2-6-19-40)58-55(57-53)41-29-26-37(27-30-41)43-32-33-49-50(35-43)52(46-25-13-21-38-15-9-10-22-45(38)46)48-24-12-11-23-47(48)51(49)44-31-28-36-14-7-8-20-42(36)34-44/h1-35H.

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

2-[4-(9-naphthalen-1-yl-10-naphthalen-2-ylanthracen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 737.91 g/mol, XLogP of 14.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(9-naphthalen-1-yl-10-naphthalen-2-ylanthracen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 58233412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).