[4-[2-[3,5,6-tris[2-(4-benzoyloxyphenyl)ethenyl]pyrazin-2-yl]ethenyl]phenyl] benzoate

C64H44N2O8 — CID 54020846

IUPAC[4-[2-[3,5,6-tris[2-(4-benzoyloxyphenyl)ethenyl]pyrazin-2-yl]ethenyl]phenyl] benzoate
SMILESO=C(Oc1ccc(C=Cc2nc(C=Cc3ccc(OC(=O)c4ccccc4)cc3)c(C=Cc3ccc(OC(=O)c4ccccc4)cc3)nc2C=Cc2ccc(OC(=O)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C64H44N2O8/c67-61(49-13-5-1-6-14-49)71-53-33-21-45(22-34-53)29-41-57-58(42-30-46-23-35-54(36-24-46)72-62(68)50-15-7-2-8-16-50)66-60(44-32-48-27-39-56(40-28-48)74-64(70)52-19-11-4-12-20-52)59(65-57)43-31-47-25-37-55(38-26-47)73-63(69)51-17-9-3-10-18-51/h1-44H
InChIKeyKYUTWSRDNUOUOP-UHFFFAOYSA-N
MW969.06 g/mol
LogP14.03
Rot. Bonds16

About [4-[2-[3,5,6-tris[2-(4-benzoyloxyphenyl)ethenyl]pyrazin-2-yl]ethenyl]phenyl] benzoate

[4-[2-[3,5,6-tris[2-(4-benzoyloxyphenyl)ethenyl]pyrazin-2-yl]ethenyl]phenyl] benzoate (PubChem CID 54020846) has the molecular formula C64H44N2O8 and a molecular weight of 969.06 g/mol. Its IUPAC name is [4-[2-[3,5,6-tris[2-(4-benzoyloxyphenyl)ethenyl]pyrazin-2-yl]ethenyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[2-[3,5,6-tris[2-(4-benzoyloxyphenyl)ethenyl]pyrazin-2-yl]ethenyl]phenyl] benzoate
PubChem CID54020846
Molecular FormulaC64H44N2O8
Molecular Weight969.06 g/mol
Exact Mass968.31
IUPAC Name[4-[2-[3,5,6-tris[2-(4-benzoyloxyphenyl)ethenyl]pyrazin-2-yl]ethenyl]phenyl] benzoate
SMILESO=C(Oc1ccc(C=Cc2nc(C=Cc3ccc(OC(=O)c4ccccc4)cc3)c(C=Cc3ccc(OC(=O)c4ccccc4)cc3)nc2C=Cc2ccc(OC(=O)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C64H44N2O8/c67-61(49-13-5-1-6-14-49)71-53-33-21-45(22-34-53)29-41-57-58(42-30-46-23-35-54(36-24-46)72-62(68)50-15-7-2-8-16-50)66-60(44-32-48-27-39-56(40-28-48)74-64(70)52-19-11-4-12-20-52)59(65-57)43-31-47-25-37-55(38-26-47)73-63(69)51-17-9-3-10-18-51/h1-44H
InChIKeyKYUTWSRDNUOUOP-UHFFFAOYSA-N
XLogP14.03
TPSA130.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.06
LogP ≤ 514.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[2-[3,5,6-tris[2-(4-benzoyloxyphenyl)ethenyl]pyrazin-2-yl]ethenyl]phenyl] benzoate with MolForge

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Related Compounds

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CID 4643274
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CID 15940306
[4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate
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Frequently Asked Questions

What is the IUPAC name of [4-[2-[3,5,6-tris[2-(4-benzoyloxyphenyl)ethenyl]pyrazin-2-yl]ethenyl]phenyl] benzoate?
The IUPAC name of [4-[2-[3,5,6-tris[2-(4-benzoyloxyphenyl)ethenyl]pyrazin-2-yl]ethenyl]phenyl] benzoate (CID 54020846) is [4-[2-[3,5,6-tris[2-(4-benzoyloxyphenyl)ethenyl]pyrazin-2-yl]ethenyl]phenyl] benzoate.
What is the SMILES notation for [4-[2-[3,5,6-tris[2-(4-benzoyloxyphenyl)ethenyl]pyrazin-2-yl]ethenyl]phenyl] benzoate?
The canonical SMILES for [4-[2-[3,5,6-tris[2-(4-benzoyloxyphenyl)ethenyl]pyrazin-2-yl]ethenyl]phenyl] benzoate is O=C(Oc1ccc(C=Cc2nc(C=Cc3ccc(OC(=O)c4ccccc4)cc3)c(C=Cc3ccc(OC(=O)c4ccccc4)cc3)nc2C=Cc2ccc(OC(=O)c3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of [4-[2-[3,5,6-tris[2-(4-benzoyloxyphenyl)ethenyl]pyrazin-2-yl]ethenyl]phenyl] benzoate?
The InChIKey is KYUTWSRDNUOUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44N2O8/c67-61(49-13-5-1-6-14-49)71-53-33-21-45(22-34-53)29-41-57-58(42-30-46-23-35-54(36-24-46)72-62(68)50-15-7-2-8-16-50)66-60(44-32-48-27-39-56(40-28-48)74-64(70)52-19-11-4-12-20-52)59(65-57)43-31-47-25-37-55(38-26-47)73-63(69)51-17-9-3-10-18-51/h1-44H.
What are the key properties of [4-[2-[3,5,6-tris[2-(4-benzoyloxyphenyl)ethenyl]pyrazin-2-yl]ethenyl]phenyl] benzoate?
[4-[2-[3,5,6-tris[2-(4-benzoyloxyphenyl)ethenyl]pyrazin-2-yl]ethenyl]phenyl] benzoate has a molecular weight of 969.06 g/mol, XLogP of 14.03, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3,5,6-tris[2-(4-benzoyloxyphenyl)ethenyl]pyrazin-2-yl]ethenyl]phenyl] benzoate is sourced from PubChem (CID 54020846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).