5-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]-1H-pyrazole

C25H20N2 — CID 59770140

IUPAC5-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]-1H-pyrazole
SMILESC(=C1c2ccccc2CCc2ccccc21)c1cccc(-c2ccn[nH]2)c1
InChIInChI=1S/C25H20N2/c1-3-10-22-19(7-1)12-13-20-8-2-4-11-23(20)24(22)17-18-6-5-9-21(16-18)25-14-15-26-27-25/h1-11,14-17H,12-13H2,(H,26,27)
InChIKeyIVNVWSGPDBGYDV-UHFFFAOYSA-N
MW348.45 g/mol
LogP5.76
Rot. Bonds2

About 5-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]-1H-pyrazole

5-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]-1H-pyrazole (PubChem CID 59770140) has the molecular formula C25H20N2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 5-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]-1H-pyrazole.

Molecular Properties

Compound Name5-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]-1H-pyrazole
PubChem CID59770140
Molecular FormulaC25H20N2
Molecular Weight348.45 g/mol
Exact Mass348.16
IUPAC Name5-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]-1H-pyrazole
SMILESC(=C1c2ccccc2CCc2ccccc21)c1cccc(-c2ccn[nH]2)c1
InChIInChI=1S/C25H20N2/c1-3-10-22-19(7-1)12-13-20-8-2-4-11-23(20)24(22)17-18-6-5-9-21(16-18)25-14-15-26-27-25/h1-11,14-17H,12-13H2,(H,26,27)
InChIKeyIVNVWSGPDBGYDV-UHFFFAOYSA-N
XLogP5.76
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.45
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]-1H-pyrazole?
The IUPAC name of 5-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]-1H-pyrazole (CID 59770140) is 5-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]-1H-pyrazole.
What is the SMILES notation for 5-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]-1H-pyrazole?
The canonical SMILES for 5-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]-1H-pyrazole is C(=C1c2ccccc2CCc2ccccc21)c1cccc(-c2ccn[nH]2)c1.
What is the InChIKey of 5-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]-1H-pyrazole?
The InChIKey is IVNVWSGPDBGYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2/c1-3-10-22-19(7-1)12-13-20-8-2-4-11-23(20)24(22)17-18-6-5-9-21(16-18)25-14-15-26-27-25/h1-11,14-17H,12-13H2,(H,26,27).
What are the key properties of 5-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]-1H-pyrazole?
5-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]-1H-pyrazole has a molecular weight of 348.45 g/mol, XLogP of 5.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]-1H-pyrazole is sourced from PubChem (CID 59770140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).