2-phenanthren-3-yl-4-phenyl-6-(6,11,11-triphenylbenzo[a]fluoren-4-yl)-1,3,5-triazine

C58H37N3 — CID 155465568

About 2-phenanthren-3-yl-4-phenyl-6-(6,11,11-triphenylbenzo[a]fluoren-4-yl)-1,3,5-triazine

2-phenanthren-3-yl-4-phenyl-6-(6,11,11-triphenylbenzo[a]fluoren-4-yl)-1,3,5-triazine (PubChem CID 155465568) has the molecular formula C58H37N3 and a molecular weight of 775.96 g/mol. Its IUPAC name is 2-phenanthren-3-yl-4-phenyl-6-(6,11,11-triphenylbenzo[a]fluoren-4-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-phenanthren-3-yl-4-phenyl-6-(6,11,11-triphenylbenzo[a]fluoren-4-yl)-1,3,5-triazine
• PubChem CID: 155465568
• Molecular Formula: C58H37N3
• Molecular Weight: 775.96 g/mol
• Exact Mass: 775.30
• IUPAC Name: 2-phenanthren-3-yl-4-phenyl-6-(6,11,11-triphenylbenzo[a]fluoren-4-yl)-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc4ccc5ccccc5c4c3)nc(-c3cccc4c5c(c(-c6ccccc6)cc34)-c3ccccc3C5(c3ccccc3)c3ccccc3)n2)cc1
• InChI: InChI=1S/C58H37N3/c1-5-18-38(19-6-1)50-37-51-46(54-53(50)48-28-15-16-31-52(48)58(54,43-23-9-3-10-24-43)44-25-11-4-12-26-44)29-17-30-47(51)57-60-55(41-21-7-2-8-22-41)59-56(61-57)42-35-34-40-33-32-39-20-13-14-27-45(39)49(40)36-42/h1-37H
• InChIKey: GBUOTCAOJBQRQT-UHFFFAOYSA-N
• XLogP: 14.36
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.96
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenanthren-3-yl-4-phenyl-6-(6,11,11-triphenylbenzo[a]fluoren-4-yl)-1,3,5-triazine?

The IUPAC name of 2-phenanthren-3-yl-4-phenyl-6-(6,11,11-triphenylbenzo[a]fluoren-4-yl)-1,3,5-triazine (CID 155465568) is 2-phenanthren-3-yl-4-phenyl-6-(6,11,11-triphenylbenzo[a]fluoren-4-yl)-1,3,5-triazine.

What is the SMILES notation for 2-phenanthren-3-yl-4-phenyl-6-(6,11,11-triphenylbenzo[a]fluoren-4-yl)-1,3,5-triazine?

The canonical SMILES for 2-phenanthren-3-yl-4-phenyl-6-(6,11,11-triphenylbenzo[a]fluoren-4-yl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4ccc5ccccc5c4c3)nc(-c3cccc4c5c(c(-c6ccccc6)cc34)-c3ccccc3C5(c3ccccc3)c3ccccc3)n2)cc1.

What is the InChIKey of 2-phenanthren-3-yl-4-phenyl-6-(6,11,11-triphenylbenzo[a]fluoren-4-yl)-1,3,5-triazine?

The InChIKey is GBUOTCAOJBQRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N3/c1-5-18-38(19-6-1)50-37-51-46(54-53(50)48-28-15-16-31-52(48)58(54,43-23-9-3-10-24-43)44-25-11-4-12-26-44)29-17-30-47(51)57-60-55(41-21-7-2-8-22-41)59-56(61-57)42-35-34-40-33-32-39-20-13-14-27-45(39)49(40)36-42/h1-37H.

What are the key properties of 2-phenanthren-3-yl-4-phenyl-6-(6,11,11-triphenylbenzo[a]fluoren-4-yl)-1,3,5-triazine?

2-phenanthren-3-yl-4-phenyl-6-(6,11,11-triphenylbenzo[a]fluoren-4-yl)-1,3,5-triazine has a molecular weight of 775.96 g/mol, XLogP of 14.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenanthren-3-yl-4-phenyl-6-(6,11,11-triphenylbenzo[a]fluoren-4-yl)-1,3,5-triazine is sourced from PubChem (CID 155465568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).