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

C38H28N8 — CID 156784078

IUPAC4-[4-[1,2,2-tris[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]-1H-pyrazole
SMILESc1cc(-c2cn[nH]c2)ccc1C(=C(c1ccc(-c2cn[nH]c2)cc1)c1ccc(-c2cn[nH]c2)cc1)c1ccc(-c2cn[nH]c2)cc1
InChIInChI=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)
InChIKeyWBKVUCCRKCXCGV-UHFFFAOYSA-N
MW596.70 g/mol
LogP8.25
Rot. Bonds8

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 Name4-[4-[1,2,2-tris[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]-1H-pyrazole
PubChem CID156784078
Molecular FormulaC38H28N8
Molecular Weight596.70 g/mol
Exact Mass596.24
IUPAC Name4-[4-[1,2,2-tris[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]-1H-pyrazole
SMILESc1cc(-c2cn[nH]c2)ccc1C(=C(c1ccc(-c2cn[nH]c2)cc1)c1ccc(-c2cn[nH]c2)cc1)c1ccc(-c2cn[nH]c2)cc1
InChIInChI=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)
InChIKeyWBKVUCCRKCXCGV-UHFFFAOYSA-N
XLogP8.25
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.70
LogP ≤ 58.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).