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

C44H32N4 — CID 118952140

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

6-[4-[2-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]phenanthridine (PubChem CID 118952140) has the molecular formula C44H32N4 and a molecular weight of 616.77 g/mol. Its IUPAC name is 6-[4-[2-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]phenanthridine.

Molecular Properties

• Compound Name: 6-[4-[2-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]phenanthridine
• PubChem CID: 118952140
• Molecular Formula: C44H32N4
• Molecular Weight: 616.77 g/mol
• Exact Mass: 616.26
• IUPAC Name: 6-[4-[2-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]phenanthridine
• SMILES: c1ccc(C2=NC(c3ccccc3)NC(c3ccc4ccccc4c3-c3ccc(-c4nc5ccccc5c5ccccc45)cc3)N2)cc1
• InChI: InChI=1S/C44H32N4/c1-3-14-32(15-4-1)42-46-43(33-16-5-2-6-17-33)48-44(47-42)38-28-27-29-13-7-8-18-34(29)40(38)30-23-25-31(26-24-30)41-37-21-10-9-19-35(37)36-20-11-12-22-39(36)45-41/h1-28,42,44,47H,(H,46,48)
• InChIKey: PXKUBAFGOPTTMI-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 49.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.77
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	2
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-[2-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]phenanthridine?

The IUPAC name of 6-[4-[2-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]phenanthridine (CID 118952140) is 6-[4-[2-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]phenanthridine.

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

The canonical SMILES for 6-[4-[2-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]phenanthridine is c1ccc(C2=NC(c3ccccc3)NC(c3ccc4ccccc4c3-c3ccc(-c4nc5ccccc5c5ccccc45)cc3)N2)cc1.

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

The InChIKey is PXKUBAFGOPTTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N4/c1-3-14-32(15-4-1)42-46-43(33-16-5-2-6-17-33)48-44(47-42)38-28-27-29-13-7-8-18-34(29)40(38)30-23-25-31(26-24-30)41-37-21-10-9-19-35(37)36-20-11-12-22-39(36)45-41/h1-28,42,44,47H,(H,46,48).

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

6-[4-[2-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]phenanthridine has a molecular weight of 616.77 g/mol, XLogP of 10.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]phenanthridine is sourced from PubChem (CID 118952140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).