3,6-bis[(E)-2-(4-octadecoxyphenyl)ethenyl]pyridazine

C56H88N2O2 — CID 102406567

IUPAC3,6-bis[(E)-2-(4-octadecoxyphenyl)ethenyl]pyridazine
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(/C=C/c2ccc(/C=C/c3ccc(OCCCCCCCCCCCCCCCCCC)cc3)nn2)cc1
InChIInChI=1S/C56H88N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49-59-55-45-37-51(38-46-55)35-41-53-43-44-54(58-57-53)42-36-52-39-47-56(48-40-52)60-50-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-48H,3-34,49-50H2,1-2H3/b41-35+,42-36+
InChIKeySGSOAHBAMYIEBZ-YQHUABGPSA-N
MW821.33 g/mol
LogP18.10
Rot. Bonds40

About 3,6-bis[(E)-2-(4-octadecoxyphenyl)ethenyl]pyridazine

3,6-bis[(E)-2-(4-octadecoxyphenyl)ethenyl]pyridazine (PubChem CID 102406567) has the molecular formula C56H88N2O2 and a molecular weight of 821.33 g/mol. Its IUPAC name is 3,6-bis[(E)-2-(4-octadecoxyphenyl)ethenyl]pyridazine.

Molecular Properties

Compound Name3,6-bis[(E)-2-(4-octadecoxyphenyl)ethenyl]pyridazine
PubChem CID102406567
Molecular FormulaC56H88N2O2
Molecular Weight821.33 g/mol
Exact Mass820.68
IUPAC Name3,6-bis[(E)-2-(4-octadecoxyphenyl)ethenyl]pyridazine
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(/C=C/c2ccc(/C=C/c3ccc(OCCCCCCCCCCCCCCCCCC)cc3)nn2)cc1
InChIInChI=1S/C56H88N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49-59-55-45-37-51(38-46-55)35-41-53-43-44-54(58-57-53)42-36-52-39-47-56(48-40-52)60-50-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-48H,3-34,49-50H2,1-2H3/b41-35+,42-36+
InChIKeySGSOAHBAMYIEBZ-YQHUABGPSA-N
XLogP18.10
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.33
LogP ≤ 518.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
2-[(E)-2-(4-heptoxyphenyl)ethenyl]-5-heptylpyridine
CID 6184347
4-[(E)-2-(4-decoxyphenyl)ethenyl]pyridine
CID 12055704
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
2-[2-(4-dodecoxyphenyl)ethenyl]quinoline
CID 54189264
1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene
CID 141172916
2-[(Z)-2-(4-dodecoxyphenyl)ethenyl]-8-hexoxyquinoline
CID 11840448
2-[2-(4-butoxyphenyl)ethenyl]-5-propylpyridine
CID 3341850
4-[2-(4-hexoxyphenyl)ethenyl]pyridine;pyridine
CID 69499097
1-hexoxy-4-[(E)-pent-1-enyl]benzene
CID 173201966
4-[(E)-2-[6-[(E)-2-(4-hexoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-N,N-dimethylaniline
CID 42644262
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[(E)-2-(4-octadecoxyphenyl)ethenyl]pyridazine?
The IUPAC name of 3,6-bis[(E)-2-(4-octadecoxyphenyl)ethenyl]pyridazine (CID 102406567) is 3,6-bis[(E)-2-(4-octadecoxyphenyl)ethenyl]pyridazine.
What is the SMILES notation for 3,6-bis[(E)-2-(4-octadecoxyphenyl)ethenyl]pyridazine?
The canonical SMILES for 3,6-bis[(E)-2-(4-octadecoxyphenyl)ethenyl]pyridazine is CCCCCCCCCCCCCCCCCCOc1ccc(/C=C/c2ccc(/C=C/c3ccc(OCCCCCCCCCCCCCCCCCC)cc3)nn2)cc1.
What is the InChIKey of 3,6-bis[(E)-2-(4-octadecoxyphenyl)ethenyl]pyridazine?
The InChIKey is SGSOAHBAMYIEBZ-YQHUABGPSA-N. The full InChI is InChI=1S/C56H88N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49-59-55-45-37-51(38-46-55)35-41-53-43-44-54(58-57-53)42-36-52-39-47-56(48-40-52)60-50-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-48H,3-34,49-50H2,1-2H3/b41-35+,42-36+.
What are the key properties of 3,6-bis[(E)-2-(4-octadecoxyphenyl)ethenyl]pyridazine?
3,6-bis[(E)-2-(4-octadecoxyphenyl)ethenyl]pyridazine has a molecular weight of 821.33 g/mol, XLogP of 18.10, 40 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[(E)-2-(4-octadecoxyphenyl)ethenyl]pyridazine is sourced from PubChem (CID 102406567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).