4-[(E)-2-[4-[(E)-2-[2,5-bis[(3S)-3,7-dimethyloctoxy]-4-formylphenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]benzaldehyde

C84H138O8 — CID 102037476

IUPAC4-[(E)-2-[4-[(E)-2-[2,5-bis[(3S)-3,7-dimethyloctoxy]-4-formylphenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]benzaldehyde
SMILESCC(C)CCC[C@H](C)CCOc1cc(/C=C/c2cc(OCC[C@@H](C)CCCC(C)C)c(/C=C/c3cc(OCC[C@@H](C)CCCC(C)C)c(C=O)cc3OCC[C@@H](C)CCCC(C)C)cc2OCC[C@@H](C)CCCC(C)C)c(OCC[C@@H](C)CCCC(C)C)cc1C=O
InChIInChI=1S/C84H138O8/c1-61(2)25-19-31-67(13)41-47-87-79-53-74(38-40-76-56-84(92-52-46-72(18)36-24-30-66(11)12)78(60-86)58-82(76)90-50-44-70(16)34-22-28-64(7)8)80(88-48-42-68(14)32-20-26-62(3)4)54-73(79)37-39-75-55-83(91-51-45-71(17)35-23-29-65(9)10)77(59-85)57-81(75)89-49-43-69(15)33-21-27-63(5)6/h37-40,53-72H,19-36,41-52H2,1-18H3/b39-37+,40-38+/t67-,68-,69-,70-,71-,72-/m0/s1
InChIKeyZFYLFAPKPKZFIL-SKVLAJRSSA-N
MW1276.02 g/mol
LogP25.04
Rot. Bonds54

About 4-[(E)-2-[4-[(E)-2-[2,5-bis[(3S)-3,7-dimethyloctoxy]-4-formylphenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]benzaldehyde

4-[(E)-2-[4-[(E)-2-[2,5-bis[(3S)-3,7-dimethyloctoxy]-4-formylphenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]benzaldehyde (PubChem CID 102037476) has the molecular formula C84H138O8 and a molecular weight of 1276.02 g/mol. Its IUPAC name is 4-[(E)-2-[4-[(E)-2-[2,5-bis[(3S)-3,7-dimethyloctoxy]-4-formylphenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]benzaldehyde.

Molecular Properties

Compound Name4-[(E)-2-[4-[(E)-2-[2,5-bis[(3S)-3,7-dimethyloctoxy]-4-formylphenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]benzaldehyde
PubChem CID102037476
Molecular FormulaC84H138O8
Molecular Weight1276.02 g/mol
Exact Mass1275.04
IUPAC Name4-[(E)-2-[4-[(E)-2-[2,5-bis[(3S)-3,7-dimethyloctoxy]-4-formylphenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]benzaldehyde
SMILESCC(C)CCC[C@H](C)CCOc1cc(/C=C/c2cc(OCC[C@@H](C)CCCC(C)C)c(/C=C/c3cc(OCC[C@@H](C)CCCC(C)C)c(C=O)cc3OCC[C@@H](C)CCCC(C)C)cc2OCC[C@@H](C)CCCC(C)C)c(OCC[C@@H](C)CCCC(C)C)cc1C=O
InChIInChI=1S/C84H138O8/c1-61(2)25-19-31-67(13)41-47-87-79-53-74(38-40-76-56-84(92-52-46-72(18)36-24-30-66(11)12)78(60-86)58-82(76)90-50-44-70(16)34-22-28-64(7)8)80(88-48-42-68(14)32-20-26-62(3)4)54-73(79)37-39-75-55-83(91-51-45-71(17)35-23-29-65(9)10)77(59-85)57-81(75)89-49-43-69(15)33-21-27-63(5)6/h37-40,53-72H,19-36,41-52H2,1-18H3/b39-37+,40-38+/t67-,68-,69-,70-,71-,72-/m0/s1
InChIKeyZFYLFAPKPKZFIL-SKVLAJRSSA-N
XLogP25.04
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds54
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001276.02
LogP ≤ 525.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(E)-2-[4-[(E)-2-[2,5-bis[(3S)-3,7-dimethyloctoxy]-4-formylphenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)benzaldehyde
CID 59245474
1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene
CID 90703058
1,4-bis(3,7-dimethyloctoxy)-2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 58908179
2,3,6,7,10,11-hexakis(3,7-dimethyloctoxy)triphenylene
CID 11320772
2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene
CID 100942085
1-bromo-4-[(E)-2-[4-[(E)-2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]-5-methoxy-2-methylbenzene
CID 143125691
CID 89078623
CID 89078623
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-formyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxybenzaldehyde
CID 101201557
1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene
CID 22174235
[4-[(E)-2-[4-borono-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]boronic acid
CID 23302151
3,4,5-tris(3,7-dimethyloctoxy)aniline
CID 72799399
5-bromo-2-(3-methylbutoxy)benzaldehyde
CID 3816179

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[(E)-2-[2,5-bis[(3S)-3,7-dimethyloctoxy]-4-formylphenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]benzaldehyde?
The IUPAC name of 4-[(E)-2-[4-[(E)-2-[2,5-bis[(3S)-3,7-dimethyloctoxy]-4-formylphenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]benzaldehyde (CID 102037476) is 4-[(E)-2-[4-[(E)-2-[2,5-bis[(3S)-3,7-dimethyloctoxy]-4-formylphenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]benzaldehyde.
What is the SMILES notation for 4-[(E)-2-[4-[(E)-2-[2,5-bis[(3S)-3,7-dimethyloctoxy]-4-formylphenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]benzaldehyde?
The canonical SMILES for 4-[(E)-2-[4-[(E)-2-[2,5-bis[(3S)-3,7-dimethyloctoxy]-4-formylphenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]benzaldehyde is CC(C)CCC[C@H](C)CCOc1cc(/C=C/c2cc(OCC[C@@H](C)CCCC(C)C)c(/C=C/c3cc(OCC[C@@H](C)CCCC(C)C)c(C=O)cc3OCC[C@@H](C)CCCC(C)C)cc2OCC[C@@H](C)CCCC(C)C)c(OCC[C@@H](C)CCCC(C)C)cc1C=O.
What is the InChIKey of 4-[(E)-2-[4-[(E)-2-[2,5-bis[(3S)-3,7-dimethyloctoxy]-4-formylphenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]benzaldehyde?
The InChIKey is ZFYLFAPKPKZFIL-SKVLAJRSSA-N. The full InChI is InChI=1S/C84H138O8/c1-61(2)25-19-31-67(13)41-47-87-79-53-74(38-40-76-56-84(92-52-46-72(18)36-24-30-66(11)12)78(60-86)58-82(76)90-50-44-70(16)34-22-28-64(7)8)80(88-48-42-68(14)32-20-26-62(3)4)54-73(79)37-39-75-55-83(91-51-45-71(17)35-23-29-65(9)10)77(59-85)57-81(75)89-49-43-69(15)33-21-27-63(5)6/h37-40,53-72H,19-36,41-52H2,1-18H3/b39-37+,40-38+/t67-,68-,69-,70-,71-,72-/m0/s1.
What are the key properties of 4-[(E)-2-[4-[(E)-2-[2,5-bis[(3S)-3,7-dimethyloctoxy]-4-formylphenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]benzaldehyde?
4-[(E)-2-[4-[(E)-2-[2,5-bis[(3S)-3,7-dimethyloctoxy]-4-formylphenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]benzaldehyde has a molecular weight of 1276.02 g/mol, XLogP of 25.04, 54 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[(E)-2-[2,5-bis[(3S)-3,7-dimethyloctoxy]-4-formylphenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]benzaldehyde is sourced from PubChem (CID 102037476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).