4-[4-[1,2,2-tris[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]-1H-pyrazole

C₃₈H₂₈N₈ — CID 156784078

About 4-[4-[1,2,2-tris[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]-1H-pyrazole

4-[4-[1,2,2-tris[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]-1H-pyrazole (PubChem CID 156784078) has the molecular formula C₃₈H₂₈N₈ and a molecular weight of 596.70 g/mol. Its IUPAC name is 4-[4-[1,2,2-tris[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]-1H-pyrazole.

Molecular Properties

• Compound Name: 4-[4-[1,2,2-tris[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]-1H-pyrazole
• PubChem CID: 156784078
• Molecular Formula: C₃₈H₂₈N₈
• Molecular Weight: 596.70 g/mol
• Exact Mass: 596.24
• IUPAC Name: 4-[4-[1,2,2-tris[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]-1H-pyrazole
• SMILES: c1cc(-c2cn[nH]c2)ccc1C(=C(c1ccc(-c2cn[nH]c2)cc1)c1ccc(-c2cn[nH]c2)cc1)c1ccc(-c2cn[nH]c2)cc1
• InChI: InChI=1S/C38H28N8/c1-9-29(10-2-25(1)33-17-39-40-18-33)37(30-11-3-26(4-12-30)34-19-41-42-20-34)38(31-13-5-27(6-14-31)35-21-43-44-22-35)32-15-7-28(8-16-32)36-23-45-46-24-36/h1-24H,(H,39,40)(H,41,42)(H,43,44)(H,45,46)
• InChIKey: WBKVUCCRKCXCGV-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 114.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.70
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1,2,2-tris[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]-1H-pyrazole?

The IUPAC name of 4-[4-[1,2,2-tris[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]-1H-pyrazole (CID 156784078) is 4-[4-[1,2,2-tris[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]-1H-pyrazole.

What is the SMILES notation for 4-[4-[1,2,2-tris[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]-1H-pyrazole?

The canonical SMILES for 4-[4-[1,2,2-tris[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]-1H-pyrazole is c1cc(-c2cn[nH]c2)ccc1C(=C(c1ccc(-c2cn[nH]c2)cc1)c1ccc(-c2cn[nH]c2)cc1)c1ccc(-c2cn[nH]c2)cc1.

What is the InChIKey of 4-[4-[1,2,2-tris[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]-1H-pyrazole?

The InChIKey is WBKVUCCRKCXCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N8/c1-9-29(10-2-25(1)33-17-39-40-18-33)37(30-11-3-26(4-12-30)34-19-41-42-20-34)38(31-13-5-27(6-14-31)35-21-43-44-22-35)32-15-7-28(8-16-32)36-23-45-46-24-36/h1-24H,(H,39,40)(H,41,42)(H,43,44)(H,45,46).

What are the key properties of 4-[4-[1,2,2-tris[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]-1H-pyrazole?

4-[4-[1,2,2-tris[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]-1H-pyrazole has a molecular weight of 596.70 g/mol, XLogP of 8.25, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1,2,2-tris[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]-1H-pyrazole is sourced from PubChem (CID 156784078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156784078 — identifiers, structure, computed properties (public domain)

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