3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6-pyrrol-1-ium-3-ylphenanthridine

C44H28N5+ — CID 153242000

About 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6-pyrrol-1-ium-3-ylphenanthridine

3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6-pyrrol-1-ium-3-ylphenanthridine (PubChem CID 153242000) has the molecular formula C44H28N5+ and a molecular weight of 626.74 g/mol. Its IUPAC name is 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6-pyrrol-1-ium-3-ylphenanthridine.

Molecular Properties

• Compound Name: 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6-pyrrol-1-ium-3-ylphenanthridine
• PubChem CID: 153242000
• Molecular Formula: C44H28N5+
• Molecular Weight: 626.74 g/mol
• Exact Mass: 626.23
• IUPAC Name: 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6-pyrrol-1-ium-3-ylphenanthridine
• SMILES: C1=[N+]=CC(c2nc3cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)ccc3c3c(-c4ccccc4)cccc23)=C1
• InChI: InChI=1S/C44H28N5/c1-4-11-30(12-5-1)36-17-10-18-38-40(36)37-24-23-34(27-39(37)46-41(38)35-25-26-45-28-35)29-19-21-33(22-20-29)44-48-42(31-13-6-2-7-14-31)47-43(49-44)32-15-8-3-9-16-32/h1-28H/q+1
• InChIKey: UUAOBHXGBZGJFG-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 65.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.74
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6-pyrrol-1-ium-3-ylphenanthridine?

The IUPAC name of 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6-pyrrol-1-ium-3-ylphenanthridine (CID 153242000) is 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6-pyrrol-1-ium-3-ylphenanthridine.

What is the SMILES notation for 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6-pyrrol-1-ium-3-ylphenanthridine?

The canonical SMILES for 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6-pyrrol-1-ium-3-ylphenanthridine is C1=[N+]=CC(c2nc3cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)ccc3c3c(-c4ccccc4)cccc23)=C1.

What is the InChIKey of 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6-pyrrol-1-ium-3-ylphenanthridine?

The InChIKey is UUAOBHXGBZGJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N5/c1-4-11-30(12-5-1)36-17-10-18-38-40(36)37-24-23-34(27-39(37)46-41(38)35-25-26-45-28-35)29-19-21-33(22-20-29)44-48-42(31-13-6-2-7-14-31)47-43(49-44)32-15-8-3-9-16-32/h1-28H/q+1.

What are the key properties of 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6-pyrrol-1-ium-3-ylphenanthridine?

3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6-pyrrol-1-ium-3-ylphenanthridine has a molecular weight of 626.74 g/mol, XLogP of 9.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6-pyrrol-1-ium-3-ylphenanthridine is sourced from PubChem (CID 153242000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).