3-(3,4-dioctoxyphenyl)-1-[2-[2-[3-(3,4-dioctoxyphenyl)-5-methylpyrazol-1-yl]ethoxy]ethyl]-5-methylpyrazole

C56H90N4O5 — CID 101116033

IUPAC3-(3,4-dioctoxyphenyl)-1-[2-[2-[3-(3,4-dioctoxyphenyl)-5-methylpyrazol-1-yl]ethoxy]ethyl]-5-methylpyrazole
SMILESCCCCCCCCOc1ccc(-c2cc(C)n(CCOCCn3nc(-c4ccc(OCCCCCCCC)c(OCCCCCCCC)c4)cc3C)n2)cc1OCCCCCCCC
InChIInChI=1S/C56H90N4O5/c1-7-11-15-19-23-27-37-62-53-33-31-49(45-55(53)64-39-29-25-21-17-13-9-3)51-43-47(5)59(57-51)35-41-61-42-36-60-48(6)44-52(58-60)50-32-34-54(63-38-28-24-20-16-12-8-2)56(46-50)65-40-30-26-22-18-14-10-4/h31-34,43-46H,7-30,35-42H2,1-6H3
InChIKeyPDHUBBIOMOSLMS-UHFFFAOYSA-N
MW899.36 g/mol
LogP15.70
Rot. Bonds40

About 3-(3,4-dioctoxyphenyl)-1-[2-[2-[3-(3,4-dioctoxyphenyl)-5-methylpyrazol-1-yl]ethoxy]ethyl]-5-methylpyrazole

3-(3,4-dioctoxyphenyl)-1-[2-[2-[3-(3,4-dioctoxyphenyl)-5-methylpyrazol-1-yl]ethoxy]ethyl]-5-methylpyrazole (PubChem CID 101116033) has the molecular formula C56H90N4O5 and a molecular weight of 899.36 g/mol. Its IUPAC name is 3-(3,4-dioctoxyphenyl)-1-[2-[2-[3-(3,4-dioctoxyphenyl)-5-methylpyrazol-1-yl]ethoxy]ethyl]-5-methylpyrazole.

Molecular Properties

Compound Name3-(3,4-dioctoxyphenyl)-1-[2-[2-[3-(3,4-dioctoxyphenyl)-5-methylpyrazol-1-yl]ethoxy]ethyl]-5-methylpyrazole
PubChem CID101116033
Molecular FormulaC56H90N4O5
Molecular Weight899.36 g/mol
Exact Mass898.69
IUPAC Name3-(3,4-dioctoxyphenyl)-1-[2-[2-[3-(3,4-dioctoxyphenyl)-5-methylpyrazol-1-yl]ethoxy]ethyl]-5-methylpyrazole
SMILESCCCCCCCCOc1ccc(-c2cc(C)n(CCOCCn3nc(-c4ccc(OCCCCCCCC)c(OCCCCCCCC)c4)cc3C)n2)cc1OCCCCCCCC
InChIInChI=1S/C56H90N4O5/c1-7-11-15-19-23-27-37-62-53-33-31-49(45-55(53)64-39-29-25-21-17-13-9-3)51-43-47(5)59(57-51)35-41-61-42-36-60-48(6)44-52(58-60)50-32-34-54(63-38-28-24-20-16-12-8-2)56(46-50)65-40-30-26-22-18-14-10-4/h31-34,43-46H,7-30,35-42H2,1-6H3
InChIKeyPDHUBBIOMOSLMS-UHFFFAOYSA-N
XLogP15.70
TPSA81.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds40
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.36
LogP ≤ 515.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene
CID 11409401
3,6-bis(3,4-dipentoxyphenyl)-1,2,4,5-tetrazine
CID 102109061
2,6-bis(3,4-didodecoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 102198249
2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene
CID 132990482
2-[3,5-bis(4-octoxyphenyl)pyrazol-1-yl]ethanol
CID 102581255
2-[4-hexoxy-3-(2-methylbutoxy)phenyl]pyrazine
CID 57252907
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
2,3-bis(3,4-dioctoxyphenyl)quinoxaline-6,7-diamine
CID 102597963
2-[2-[2-[[4-[3-(3,4-diheptoxyphenyl)-5,8-dimethylquinoxalin-2-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethanol
CID 126699639
4,9-bis(5-bromothiophen-2-yl)-6,7-bis(3,4-didodecoxyphenyl)-2-dodecyltriazolo[4,5-g]quinoxaline
CID 132582937
2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene
CID 150766167

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dioctoxyphenyl)-1-[2-[2-[3-(3,4-dioctoxyphenyl)-5-methylpyrazol-1-yl]ethoxy]ethyl]-5-methylpyrazole?
The IUPAC name of 3-(3,4-dioctoxyphenyl)-1-[2-[2-[3-(3,4-dioctoxyphenyl)-5-methylpyrazol-1-yl]ethoxy]ethyl]-5-methylpyrazole (CID 101116033) is 3-(3,4-dioctoxyphenyl)-1-[2-[2-[3-(3,4-dioctoxyphenyl)-5-methylpyrazol-1-yl]ethoxy]ethyl]-5-methylpyrazole.
What is the SMILES notation for 3-(3,4-dioctoxyphenyl)-1-[2-[2-[3-(3,4-dioctoxyphenyl)-5-methylpyrazol-1-yl]ethoxy]ethyl]-5-methylpyrazole?
The canonical SMILES for 3-(3,4-dioctoxyphenyl)-1-[2-[2-[3-(3,4-dioctoxyphenyl)-5-methylpyrazol-1-yl]ethoxy]ethyl]-5-methylpyrazole is CCCCCCCCOc1ccc(-c2cc(C)n(CCOCCn3nc(-c4ccc(OCCCCCCCC)c(OCCCCCCCC)c4)cc3C)n2)cc1OCCCCCCCC.
What is the InChIKey of 3-(3,4-dioctoxyphenyl)-1-[2-[2-[3-(3,4-dioctoxyphenyl)-5-methylpyrazol-1-yl]ethoxy]ethyl]-5-methylpyrazole?
The InChIKey is PDHUBBIOMOSLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H90N4O5/c1-7-11-15-19-23-27-37-62-53-33-31-49(45-55(53)64-39-29-25-21-17-13-9-3)51-43-47(5)59(57-51)35-41-61-42-36-60-48(6)44-52(58-60)50-32-34-54(63-38-28-24-20-16-12-8-2)56(46-50)65-40-30-26-22-18-14-10-4/h31-34,43-46H,7-30,35-42H2,1-6H3.
What are the key properties of 3-(3,4-dioctoxyphenyl)-1-[2-[2-[3-(3,4-dioctoxyphenyl)-5-methylpyrazol-1-yl]ethoxy]ethyl]-5-methylpyrazole?
3-(3,4-dioctoxyphenyl)-1-[2-[2-[3-(3,4-dioctoxyphenyl)-5-methylpyrazol-1-yl]ethoxy]ethyl]-5-methylpyrazole has a molecular weight of 899.36 g/mol, XLogP of 15.70, 40 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dioctoxyphenyl)-1-[2-[2-[3-(3,4-dioctoxyphenyl)-5-methylpyrazol-1-yl]ethoxy]ethyl]-5-methylpyrazole is sourced from PubChem (CID 101116033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).