1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene

C52H78O2 — CID 141172916

IUPAC1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene
SMILESCCCCCCCCCCCCCCCOc1ccc(C=Cc2ccccc2C=Cc2ccc(OCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C52H78O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-45-53-51-41-35-47(36-42-51)33-39-49-31-27-28-32-50(49)40-34-48-37-43-52(44-38-48)54-46-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,31-44H,3-26,29-30,45-46H2,1-2H3
InChIKeyPYWVBGZYSAZEDS-UHFFFAOYSA-N
MW735.19 g/mol
LogP16.97
Rot. Bonds34

About 1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene

1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene (PubChem CID 141172916) has the molecular formula C52H78O2 and a molecular weight of 735.19 g/mol. Its IUPAC name is 1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene.

Molecular Properties

Compound Name1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene
PubChem CID141172916
Molecular FormulaC52H78O2
Molecular Weight735.19 g/mol
Exact Mass734.60
IUPAC Name1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene
SMILESCCCCCCCCCCCCCCCOc1ccc(C=Cc2ccccc2C=Cc2ccc(OCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C52H78O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-45-53-51-41-35-47(36-42-51)33-39-49-31-27-28-32-50(49)40-34-48-37-43-52(44-38-48)54-46-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,31-44H,3-26,29-30,45-46H2,1-2H3
InChIKeyPYWVBGZYSAZEDS-UHFFFAOYSA-N
XLogP16.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.19
LogP ≤ 516.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', '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
9,10-bis[(E)-2-(4-heptoxyphenyl)ethenyl]anthracene
CID 102099512
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
4-[(E)-2-(4-decoxyphenyl)ethenyl]pyridine
CID 12055704
3,6-bis[(E)-2-(4-octadecoxyphenyl)ethenyl]pyridazine
CID 102406567
4-[2-(4-hexoxyphenyl)ethenyl]pyridine;pyridine
CID 69499097
1-hexoxy-4-[(E)-pent-1-enyl]benzene
CID 173201966
2-hydroxy-6-[(E)-2-(4-pentoxyphenyl)ethenyl]benzoic acid
CID 124645722
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxybenzene
CID 101056714
1,3-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]-5-iodobenzene
CID 11029098

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene?
The IUPAC name of 1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene (CID 141172916) is 1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene.
What is the SMILES notation for 1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene?
The canonical SMILES for 1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene is CCCCCCCCCCCCCCCOc1ccc(C=Cc2ccccc2C=Cc2ccc(OCCCCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene?
The InChIKey is PYWVBGZYSAZEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H78O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-45-53-51-41-35-47(36-42-51)33-39-49-31-27-28-32-50(49)40-34-48-37-43-52(44-38-48)54-46-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,31-44H,3-26,29-30,45-46H2,1-2H3.
What are the key properties of 1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene?
1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene has a molecular weight of 735.19 g/mol, XLogP of 16.97, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene is sourced from PubChem (CID 141172916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).