1-(4-tert-butylphenyl)-5-(4-dodecylphenyl)-3-[2-(4-dodecylphenyl)ethenyl]pyrazole

C51H74N2 — CID 91235313

IUPAC1-(4-tert-butylphenyl)-5-(4-dodecylphenyl)-3-[2-(4-dodecylphenyl)ethenyl]pyrazole
SMILESCCCCCCCCCCCCc1ccc(C=Cc2cc(-c3ccc(CCCCCCCCCCCC)cc3)n(-c3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C51H74N2/c1-6-8-10-12-14-16-18-20-22-24-26-43-28-30-45(31-29-43)34-39-48-42-50(53(52-48)49-40-37-47(38-41-49)51(3,4)5)46-35-32-44(33-36-46)27-25-23-21-19-17-15-13-11-9-7-2/h28-42H,6-27H2,1-5H3
InChIKeyPOWRHHUULNMYLH-UHFFFAOYSA-N
MW715.17 g/mol
LogP15.93
Rot. Bonds26

About 1-(4-tert-butylphenyl)-5-(4-dodecylphenyl)-3-[2-(4-dodecylphenyl)ethenyl]pyrazole

1-(4-tert-butylphenyl)-5-(4-dodecylphenyl)-3-[2-(4-dodecylphenyl)ethenyl]pyrazole (PubChem CID 91235313) has the molecular formula C51H74N2 and a molecular weight of 715.17 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-5-(4-dodecylphenyl)-3-[2-(4-dodecylphenyl)ethenyl]pyrazole.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-5-(4-dodecylphenyl)-3-[2-(4-dodecylphenyl)ethenyl]pyrazole
PubChem CID91235313
Molecular FormulaC51H74N2
Molecular Weight715.17 g/mol
Exact Mass714.59
IUPAC Name1-(4-tert-butylphenyl)-5-(4-dodecylphenyl)-3-[2-(4-dodecylphenyl)ethenyl]pyrazole
SMILESCCCCCCCCCCCCc1ccc(C=Cc2cc(-c3ccc(CCCCCCCCCCCC)cc3)n(-c3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C51H74N2/c1-6-8-10-12-14-16-18-20-22-24-26-43-28-30-45(31-29-43)34-39-48-42-50(53(52-48)49-40-37-47(38-41-49)51(3,4)5)46-35-32-44(33-36-46)27-25-23-21-19-17-15-13-11-9-7-2/h28-42H,6-27H2,1-5H3
InChIKeyPOWRHHUULNMYLH-UHFFFAOYSA-N
XLogP15.93
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.17
LogP ≤ 515.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-4-undecylbenzene
CID 162402478
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CID 23188558
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
1-decyl-4-hept-1-enylbenzene
CID 173045869
1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
CID 59413222
1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene
CID 72543276
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-hexylbenzamide
CID 42732625
4-[2-(4-hexylphenyl)ethenyl]-N-[4-[2-(4-hexylphenyl)ethenyl]phenyl]-N-methylaniline
CID 72543298
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014
3,9-bis[(E)-2-(4-hexylphenyl)ethenyl]-5,11-dimethylindolo[3,2-b]carbazole
CID 59500103
1-(4-methylphenyl)-5-(4-propylphenyl)pyrazole-3-carbonitrile
CID 82220313

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-5-(4-dodecylphenyl)-3-[2-(4-dodecylphenyl)ethenyl]pyrazole?
The IUPAC name of 1-(4-tert-butylphenyl)-5-(4-dodecylphenyl)-3-[2-(4-dodecylphenyl)ethenyl]pyrazole (CID 91235313) is 1-(4-tert-butylphenyl)-5-(4-dodecylphenyl)-3-[2-(4-dodecylphenyl)ethenyl]pyrazole.
What is the SMILES notation for 1-(4-tert-butylphenyl)-5-(4-dodecylphenyl)-3-[2-(4-dodecylphenyl)ethenyl]pyrazole?
The canonical SMILES for 1-(4-tert-butylphenyl)-5-(4-dodecylphenyl)-3-[2-(4-dodecylphenyl)ethenyl]pyrazole is CCCCCCCCCCCCc1ccc(C=Cc2cc(-c3ccc(CCCCCCCCCCCC)cc3)n(-c3ccc(C(C)(C)C)cc3)n2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-5-(4-dodecylphenyl)-3-[2-(4-dodecylphenyl)ethenyl]pyrazole?
The InChIKey is POWRHHUULNMYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H74N2/c1-6-8-10-12-14-16-18-20-22-24-26-43-28-30-45(31-29-43)34-39-48-42-50(53(52-48)49-40-37-47(38-41-49)51(3,4)5)46-35-32-44(33-36-46)27-25-23-21-19-17-15-13-11-9-7-2/h28-42H,6-27H2,1-5H3.
What are the key properties of 1-(4-tert-butylphenyl)-5-(4-dodecylphenyl)-3-[2-(4-dodecylphenyl)ethenyl]pyrazole?
1-(4-tert-butylphenyl)-5-(4-dodecylphenyl)-3-[2-(4-dodecylphenyl)ethenyl]pyrazole has a molecular weight of 715.17 g/mol, XLogP of 15.93, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-5-(4-dodecylphenyl)-3-[2-(4-dodecylphenyl)ethenyl]pyrazole is sourced from PubChem (CID 91235313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).