5-phenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C37H26N4O2 — CID 102592053

About 5-phenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

5-phenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 102592053) has the molecular formula C37H26N4O2 and a molecular weight of 558.64 g/mol. Its IUPAC name is 5-phenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: 5-phenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 102592053
• Molecular Formula: C37H26N4O2
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.21
• IUPAC Name: 5-phenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: O=C1C2N=NN(c3ccc(C#CC(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)C2C(=O)N1c1ccccc1
• InChI: InChI=1S/C37H26N4O2/c42-35-33-34(36(43)40(35)31-19-11-4-12-20-31)41(39-38-33)32-23-21-27(22-24-32)25-26-37(28-13-5-1-6-14-28,29-15-7-2-8-16-29)30-17-9-3-10-18-30/h1-24,33-34H
• InChIKey: FMPRFGKWKKSIBB-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 65.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of 5-phenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 102592053) is 5-phenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for 5-phenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for 5-phenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1C2N=NN(c3ccc(C#CC(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)C2C(=O)N1c1ccccc1.

What is the InChIKey of 5-phenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The InChIKey is FMPRFGKWKKSIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N4O2/c42-35-33-34(36(43)40(35)31-19-11-4-12-20-31)41(39-38-33)32-23-21-27(22-24-32)25-26-37(28-13-5-1-6-14-28,29-15-7-2-8-16-29)30-17-9-3-10-18-30/h1-24,33-34H.

What are the key properties of 5-phenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

5-phenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 558.64 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 102592053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).