ethoxyethane;tris(5-[3-(1H-pyrazol-5-yl)phenyl]-1H-pyrazole)

C40H40N12O — CID 139175719

IUPACethoxyethane;tris(5-[3-(1H-pyrazol-5-yl)phenyl]-1H-pyrazole)
SMILESCCOCC.c1cc(-c2ccn[nH]2)cc(-c2ccn[nH]2)c1.c1cc(-c2ccn[nH]2)cc(-c2ccn[nH]2)c1.c1cc(-c2ccn[nH]2)cc(-c2ccn[nH]2)c1
InChIInChI=1S/3C12H10N4.C4H10O/c3*1-2-9(11-4-6-13-15-11)8-10(3-1)12-5-7-14-16-12;1-3-5-4-2/h3*1-8H,(H,13,15)(H,14,16);3-4H2,1-2H3
InChIKeyGBLCDQVLJLRWHN-UHFFFAOYSA-N
MW704.84 g/mol
LogP8.44
Rot. Bonds8

About ethoxyethane;tris(5-[3-(1H-pyrazol-5-yl)phenyl]-1H-pyrazole)

ethoxyethane;tris(5-[3-(1H-pyrazol-5-yl)phenyl]-1H-pyrazole) (PubChem CID 139175719) has the molecular formula C40H40N12O and a molecular weight of 704.84 g/mol. Its IUPAC name is ethoxyethane;tris(5-[3-(1H-pyrazol-5-yl)phenyl]-1H-pyrazole).

Molecular Properties

Compound Nameethoxyethane;tris(5-[3-(1H-pyrazol-5-yl)phenyl]-1H-pyrazole)
PubChem CID139175719
Molecular FormulaC40H40N12O
Molecular Weight704.84 g/mol
Exact Mass704.34
IUPAC Nameethoxyethane;tris(5-[3-(1H-pyrazol-5-yl)phenyl]-1H-pyrazole)
SMILESCCOCC.c1cc(-c2ccn[nH]2)cc(-c2ccn[nH]2)c1.c1cc(-c2ccn[nH]2)cc(-c2ccn[nH]2)c1.c1cc(-c2ccn[nH]2)cc(-c2ccn[nH]2)c1
InChIInChI=1S/3C12H10N4.C4H10O/c3*1-2-9(11-4-6-13-15-11)8-10(3-1)12-5-7-14-16-12;1-3-5-4-2/h3*1-8H,(H,13,15)(H,14,16);3-4H2,1-2H3
InChIKeyGBLCDQVLJLRWHN-UHFFFAOYSA-N
XLogP8.44
TPSA181.31 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.84
LogP ≤ 58.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

CID 129892863
CID 129892863
1,2,4,5-Tetrakis(pyrazolyl-methyl)benzene
CID 138404280
Dichlorotetrakis(3-phenylpyrazole-kappaN^2^)copper(II)
CID 139058848
CID 139065503
CID 139065503
CID 139065798
CID 139065798
3-(4-Fluorophenyl)-1H-pyrazole-5-(4-fluorophenyl)-1H-pyrazole (1/1)
CID 139086849
Bis[5-{4-fluorophenyl}pyrazolido]-bis[5-{4-fluorophenyl}pyrazole]copper(II)
CID 139151633
4-tert-butyl-5-(4-methylphenyl)-1H-pyrazole
CID 139175384
Tetrakis[5-{2,4,6-trimethylphenyl}pyrazole]copper(II) ditetrafluoroborate diethylether solvate
CID 168344930
iridium;tris(5-phenyl-1H-pyrazole)
CID 71306702
3-[4-[4-[5-[2,5-bis[3-(3-methylphenyl)-1H-pyrazol-5-yl]phenyl]-1H-pyrazol-3-yl]-2-methylphenyl]phenyl]-5-[3-(3-phenyl-1H-pyrazol-5-yl)-5-(5-phenyl-1H-pyrazol-3-yl)phenyl]-1H-pyrazole
CID 147807635
hydrazine;tris(5-phenyl-1H-pyrazole)
CID 157178643

Frequently Asked Questions

What is the IUPAC name of ethoxyethane;tris(5-[3-(1H-pyrazol-5-yl)phenyl]-1H-pyrazole)?
The IUPAC name of ethoxyethane;tris(5-[3-(1H-pyrazol-5-yl)phenyl]-1H-pyrazole) (CID 139175719) is ethoxyethane;tris(5-[3-(1H-pyrazol-5-yl)phenyl]-1H-pyrazole).
What is the SMILES notation for ethoxyethane;tris(5-[3-(1H-pyrazol-5-yl)phenyl]-1H-pyrazole)?
The canonical SMILES for ethoxyethane;tris(5-[3-(1H-pyrazol-5-yl)phenyl]-1H-pyrazole) is CCOCC.c1cc(-c2ccn[nH]2)cc(-c2ccn[nH]2)c1.c1cc(-c2ccn[nH]2)cc(-c2ccn[nH]2)c1.c1cc(-c2ccn[nH]2)cc(-c2ccn[nH]2)c1.
What is the InChIKey of ethoxyethane;tris(5-[3-(1H-pyrazol-5-yl)phenyl]-1H-pyrazole)?
The InChIKey is GBLCDQVLJLRWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H10N4.C4H10O/c3*1-2-9(11-4-6-13-15-11)8-10(3-1)12-5-7-14-16-12;1-3-5-4-2/h3*1-8H,(H,13,15)(H,14,16);3-4H2,1-2H3.
What are the key properties of ethoxyethane;tris(5-[3-(1H-pyrazol-5-yl)phenyl]-1H-pyrazole)?
ethoxyethane;tris(5-[3-(1H-pyrazol-5-yl)phenyl]-1H-pyrazole) has a molecular weight of 704.84 g/mol, XLogP of 8.44, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane;tris(5-[3-(1H-pyrazol-5-yl)phenyl]-1H-pyrazole) is sourced from PubChem (CID 139175719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).