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

C49H36N4 — CID 129201361

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

6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-propan-2-ylphenyl)phenyl]phenyl]phenanthridine (PubChem CID 129201361) has the molecular formula C49H36N4 and a molecular weight of 680.86 g/mol. Its IUPAC name is 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-propan-2-ylphenyl)phenyl]phenyl]phenanthridine.

Molecular Properties

• Compound Name: 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-propan-2-ylphenyl)phenyl]phenyl]phenanthridine
• PubChem CID: 129201361
• Molecular Formula: C49H36N4
• Molecular Weight: 680.86 g/mol
• Exact Mass: 680.29
• IUPAC Name: 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-propan-2-ylphenyl)phenyl]phenyl]phenanthridine
• SMILES: CC(C)c1cccc(-c2cc(-c3ccc(-c4nc5ccccc5c5ccccc45)cc3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1
• InChI: InChI=1S/C49H36N4/c1-32(2)37-18-13-19-38(28-37)40-29-39(33-24-26-34(27-25-33)46-44-22-10-9-20-42(44)43-21-11-12-23-45(43)50-46)30-41(31-40)49-52-47(35-14-5-3-6-15-35)51-48(53-49)36-16-7-4-8-17-36/h3-32H,1-2H3
• InChIKey: PWUUZBLRBDDOFW-UHFFFAOYSA-N
• XLogP: 12.70
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.86
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-propan-2-ylphenyl)phenyl]phenyl]phenanthridine (CID 129201361) is 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-propan-2-ylphenyl)phenyl]phenyl]phenanthridine.

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

The canonical SMILES for 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-propan-2-ylphenyl)phenyl]phenyl]phenanthridine is CC(C)c1cccc(-c2cc(-c3ccc(-c4nc5ccccc5c5ccccc45)cc3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1.

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

The InChIKey is PWUUZBLRBDDOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N4/c1-32(2)37-18-13-19-38(28-37)40-29-39(33-24-26-34(27-25-33)46-44-22-10-9-20-42(44)43-21-11-12-23-45(43)50-46)30-41(31-40)49-52-47(35-14-5-3-6-15-35)51-48(53-49)36-16-7-4-8-17-36/h3-32H,1-2H3.

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

6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-propan-2-ylphenyl)phenyl]phenyl]phenanthridine has a molecular weight of 680.86 g/mol, XLogP of 12.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-propan-2-ylphenyl)phenyl]phenyl]phenanthridine is sourced from PubChem (CID 129201361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).