1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene

C58H84O4 — CID 177402609

IUPAC1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
SMILESCCCCCCCCOc1ccc(C(=C(c2ccc(OCCCCCCCC)cc2)c2ccc(OCCCCCCCC)cc2)c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C58H84O4/c1-5-9-13-17-21-25-45-59-53-37-29-49(30-38-53)57(50-31-39-54(40-32-50)60-46-26-22-18-14-10-6-2)58(51-33-41-55(42-34-51)61-47-27-23-19-15-11-7-3)52-35-43-56(44-36-52)62-48-28-24-20-16-12-8-4/h29-44H,5-28,45-48H2,1-4H3
InChIKeySTLIDJRIKQZREB-UHFFFAOYSA-N
MW845.31 g/mol
LogP17.65
Rot. Bonds36

About 1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene

1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene (PubChem CID 177402609) has the molecular formula C58H84O4 and a molecular weight of 845.31 g/mol. Its IUPAC name is 1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene.

Molecular Properties

Compound Name1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
PubChem CID177402609
Molecular FormulaC58H84O4
Molecular Weight845.31 g/mol
Exact Mass844.64
IUPAC Name1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
SMILESCCCCCCCCOc1ccc(C(=C(c2ccc(OCCCCCCCC)cc2)c2ccc(OCCCCCCCC)cc2)c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C58H84O4/c1-5-9-13-17-21-25-45-59-53-37-29-49(30-38-53)57(50-31-39-54(40-32-50)60-46-26-22-18-14-10-6-2)58(51-33-41-55(42-34-51)61-47-27-23-19-15-11-7-3)52-35-43-56(44-36-52)62-48-28-24-20-16-12-8-4/h29-44H,5-28,45-48H2,1-4H3
InChIKeySTLIDJRIKQZREB-UHFFFAOYSA-N
XLogP17.65
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.31
LogP ≤ 517.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-bromo-4-[1-(4-octoxyphenyl)-2,2-diphenylethenyl]benzene
CID 134249125
1,4-dipentoxybenzene
CID 18314717
4-hexadecoxybenzenecarbothioic S-acid
CID 54096930
4-hexoxybenzenecarbothioic S-acid
CID 54321336
4-octoxybenzenecarbothioic S-acid
CID 54199647
ethane;4-octoxybenzoic acid
CID 144740890
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
4-octadecoxyphenol
CID 22179059
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451

Frequently Asked Questions

What is the IUPAC name of 1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene?
The IUPAC name of 1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene (CID 177402609) is 1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene.
What is the SMILES notation for 1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene?
The canonical SMILES for 1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene is CCCCCCCCOc1ccc(C(=C(c2ccc(OCCCCCCCC)cc2)c2ccc(OCCCCCCCC)cc2)c2ccc(OCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene?
The InChIKey is STLIDJRIKQZREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H84O4/c1-5-9-13-17-21-25-45-59-53-37-29-49(30-38-53)57(50-31-39-54(40-32-50)60-46-26-22-18-14-10-6-2)58(51-33-41-55(42-34-51)61-47-27-23-19-15-11-7-3)52-35-43-56(44-36-52)62-48-28-24-20-16-12-8-4/h29-44H,5-28,45-48H2,1-4H3.
What are the key properties of 1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene?
1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene has a molecular weight of 845.31 g/mol, XLogP of 17.65, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene is sourced from PubChem (CID 177402609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).