1,2,4-triphenyl-3,5-bis[4-(2-phenylethynyl)phenyl]-3H-pyrazole

C49H34N2 — CID 152636229

IUPAC1,2,4-triphenyl-3,5-bis[4-(2-phenylethynyl)phenyl]-3H-pyrazole
SMILESC(#Cc1ccc(C2=C(c3ccccc3)C(c3ccc(C#Cc4ccccc4)cc3)N(c3ccccc3)N2c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C49H34N2/c1-6-16-38(17-7-1)26-28-40-30-34-43(35-31-40)48-47(42-20-10-3-11-21-42)49(44-36-32-41(33-37-44)29-27-39-18-8-2-9-19-39)51(46-24-14-5-15-25-46)50(48)45-22-12-4-13-23-45/h1-25,30-37,48H
InChIKeyZEOXOLRMORNRFS-UHFFFAOYSA-N
MW650.83 g/mol
LogP11.04
Rot. Bonds5

About 1,2,4-triphenyl-3,5-bis[4-(2-phenylethynyl)phenyl]-3H-pyrazole

1,2,4-triphenyl-3,5-bis[4-(2-phenylethynyl)phenyl]-3H-pyrazole (PubChem CID 152636229) has the molecular formula C49H34N2 and a molecular weight of 650.83 g/mol. Its IUPAC name is 1,2,4-triphenyl-3,5-bis[4-(2-phenylethynyl)phenyl]-3H-pyrazole.

Molecular Properties

Compound Name1,2,4-triphenyl-3,5-bis[4-(2-phenylethynyl)phenyl]-3H-pyrazole
PubChem CID152636229
Molecular FormulaC49H34N2
Molecular Weight650.83 g/mol
Exact Mass650.27
IUPAC Name1,2,4-triphenyl-3,5-bis[4-(2-phenylethynyl)phenyl]-3H-pyrazole
SMILESC(#Cc1ccc(C2=C(c3ccccc3)C(c3ccc(C#Cc4ccccc4)cc3)N(c3ccccc3)N2c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C49H34N2/c1-6-16-38(17-7-1)26-28-40-30-34-43(35-31-40)48-47(42-20-10-3-11-21-42)49(44-36-32-41(33-37-44)29-27-39-18-8-2-9-19-39)51(46-24-14-5-15-25-46)50(48)45-22-12-4-13-23-45/h1-25,30-37,48H
InChIKeyZEOXOLRMORNRFS-UHFFFAOYSA-N
XLogP11.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.83
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4,5-bis(4-hydroxyphenyl)-2-phenyl-1-(trifluoromethyl)-3H-pyrazol-3-yl]phenol
CID 54545090
1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099
2-phenyl-3-[4-[2-[4-(3-phenyl-2,3-diazabicyclo[2.2.2]octan-2-yl)phenyl]ethynyl]phenyl]-2,3-diazabicyclo[2.2.2]octane
CID 101473928
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene
CID 15640933
1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene
CID 59475328
2-(2,5-dimethyl-3,4-diphenylcyclopenta-1,4-dien-1-yl)ethynylbenzene
CID 50942066
2-phenylethynylbenzene;hydrofluoride
CID 158259923
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-(2-phenylethynyl)azulene
CID 139039957
[1-(1-butyl-2,4-diphenyl-2H-azet-3-yl)-3-phenylprop-2-ynylidene]chromium
CID 135004965
1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene
CID 69325008

Frequently Asked Questions

What is the IUPAC name of 1,2,4-triphenyl-3,5-bis[4-(2-phenylethynyl)phenyl]-3H-pyrazole?
The IUPAC name of 1,2,4-triphenyl-3,5-bis[4-(2-phenylethynyl)phenyl]-3H-pyrazole (CID 152636229) is 1,2,4-triphenyl-3,5-bis[4-(2-phenylethynyl)phenyl]-3H-pyrazole.
What is the SMILES notation for 1,2,4-triphenyl-3,5-bis[4-(2-phenylethynyl)phenyl]-3H-pyrazole?
The canonical SMILES for 1,2,4-triphenyl-3,5-bis[4-(2-phenylethynyl)phenyl]-3H-pyrazole is C(#Cc1ccc(C2=C(c3ccccc3)C(c3ccc(C#Cc4ccccc4)cc3)N(c3ccccc3)N2c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 1,2,4-triphenyl-3,5-bis[4-(2-phenylethynyl)phenyl]-3H-pyrazole?
The InChIKey is ZEOXOLRMORNRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2/c1-6-16-38(17-7-1)26-28-40-30-34-43(35-31-40)48-47(42-20-10-3-11-21-42)49(44-36-32-41(33-37-44)29-27-39-18-8-2-9-19-39)51(46-24-14-5-15-25-46)50(48)45-22-12-4-13-23-45/h1-25,30-37,48H.
What are the key properties of 1,2,4-triphenyl-3,5-bis[4-(2-phenylethynyl)phenyl]-3H-pyrazole?
1,2,4-triphenyl-3,5-bis[4-(2-phenylethynyl)phenyl]-3H-pyrazole has a molecular weight of 650.83 g/mol, XLogP of 11.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-triphenyl-3,5-bis[4-(2-phenylethynyl)phenyl]-3H-pyrazole is sourced from PubChem (CID 152636229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).