4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine

C40H24N6O — CID 165383408

About 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine

4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine (PubChem CID 165383408) has the molecular formula C40H24N6O and a molecular weight of 604.67 g/mol. Its IUPAC name is 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine.

Molecular Properties

• Compound Name: 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine
• PubChem CID: 165383408
• Molecular Formula: C40H24N6O
• Molecular Weight: 604.67 g/mol
• Exact Mass: 604.20
• IUPAC Name: 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5c(-c6ccccc6)nc6ccccc6c5c5nonc45)cc3)n2)cc1
• InChI: InChI=1S/C40H24N6O/c1-4-12-26(13-5-1)35-32-24-31(36-37(46-47-45-36)34(32)30-18-10-11-19-33(30)41-35)25-20-22-29(23-21-25)40-43-38(27-14-6-2-7-15-27)42-39(44-40)28-16-8-3-9-17-28/h1-24H
• InChIKey: QBXLGSHKHUDULN-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 90.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.67
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine?

The IUPAC name of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine (CID 165383408) is 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine.

What is the SMILES notation for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine?

The canonical SMILES for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5c(-c6ccccc6)nc6ccccc6c5c5nonc45)cc3)n2)cc1.

What is the InChIKey of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine?

The InChIKey is QBXLGSHKHUDULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N6O/c1-4-12-26(13-5-1)35-32-24-31(36-37(46-47-45-36)34(32)30-18-10-11-19-33(30)41-35)25-20-22-29(23-21-25)40-43-38(27-14-6-2-7-15-27)42-39(44-40)28-16-8-3-9-17-28/h1-24H.

What are the key properties of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine?

4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine has a molecular weight of 604.67 g/mol, XLogP of 9.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine is sourced from PubChem (CID 165383408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).