2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3a,6a-diphenylpyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone

C48H30N8O4 — CID 177144892

About 2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3a,6a-diphenylpyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone

2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3a,6a-diphenylpyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone (PubChem CID 177144892) has the molecular formula C48H30N8O4 and a molecular weight of 782.82 g/mol. Its IUPAC name is 2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3a,6a-diphenylpyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone.

Molecular Properties

• Compound Name: 2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3a,6a-diphenylpyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone
• PubChem CID: 177144892
• Molecular Formula: C48H30N8O4
• Molecular Weight: 782.82 g/mol
• Exact Mass: 782.24
• IUPAC Name: 2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3a,6a-diphenylpyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone
• SMILES: O=C1N(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)C(=O)C2(c3ccccc3)C(=O)N(c3nc(-c4ccccc4)nc(-c4ccccc4)n3)C(=O)C12c1ccccc1
• InChI: InChI=1S/C48H30N8O4/c57-41-47(35-27-15-5-16-28-35)43(59)56(46-53-39(33-23-11-3-12-24-33)50-40(54-46)34-25-13-4-14-26-34)44(60)48(47,36-29-17-6-18-30-36)42(58)55(41)45-51-37(31-19-7-1-8-20-31)49-38(52-45)32-21-9-2-10-22-32/h1-30H
• InChIKey: ARKMICARDQUKJY-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 152.10 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.82
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3a,6a-diphenylpyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone?

The IUPAC name of 2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3a,6a-diphenylpyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone (CID 177144892) is 2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3a,6a-diphenylpyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone.

What is the SMILES notation for 2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3a,6a-diphenylpyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone?

The canonical SMILES for 2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3a,6a-diphenylpyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone is O=C1N(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)C(=O)C2(c3ccccc3)C(=O)N(c3nc(-c4ccccc4)nc(-c4ccccc4)n3)C(=O)C12c1ccccc1.

What is the InChIKey of 2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3a,6a-diphenylpyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone?

The InChIKey is ARKMICARDQUKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N8O4/c57-41-47(35-27-15-5-16-28-35)43(59)56(46-53-39(33-23-11-3-12-24-33)50-40(54-46)34-25-13-4-14-26-34)44(60)48(47,36-29-17-6-18-30-36)42(58)55(41)45-51-37(31-19-7-1-8-20-31)49-38(52-45)32-21-9-2-10-22-32/h1-30H.

What are the key properties of 2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3a,6a-diphenylpyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone?

2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3a,6a-diphenylpyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone has a molecular weight of 782.82 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3a,6a-diphenylpyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone is sourced from PubChem (CID 177144892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).