2-[2,3,5,6-tetrakis(1,3-benzoxazol-2-yl)-4-[(E)-2-[2,3,4,5-tetrakis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole

C77H39N9O9 — CID 18381169

IUPAC2-[2,3,5,6-tetrakis(1,3-benzoxazol-2-yl)-4-[(E)-2-[2,3,4,5-tetrakis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
SMILESC(=C/c1c(-c2nc3ccccc3o2)c(-c2nc3ccccc3o2)c(-c2nc3ccccc3o2)c(-c2nc3ccccc3o2)c1-c1nc2ccccc2o1)\c1cc(-c2nc3ccccc3o2)c(-c2nc3ccccc3o2)c(-c2nc3ccccc3o2)c1-c1nc2ccccc2o1
InChIInChI=1S/C77H39N9O9/c1-10-28-52-43(19-1)78-69(87-52)42-39-40(61(70-79-44-20-2-11-29-53(44)88-70)65(74-83-48-24-6-15-33-57(48)92-74)64(42)73-82-47-23-5-14-32-56(47)91-73)37-38-41-62(71-80-45-21-3-12-30-54(45)89-71)66(75-84-49-25-7-16-34-58(49)93-75)68(77-86-51-27-9-18-36-60(51)95-77)67(76-85-50-26-8-17-35-59(50)94-76)63(41)72-81-46-22-4-13-31-55(46)90-72/h1-39H/b38-37+
InChIKeyILBAHONDVFOTBH-HEFFKOSUSA-N
MW1234.21 g/mol
LogP20.13
Rot. Bonds11

About 2-[2,3,5,6-tetrakis(1,3-benzoxazol-2-yl)-4-[(E)-2-[2,3,4,5-tetrakis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole

2-[2,3,5,6-tetrakis(1,3-benzoxazol-2-yl)-4-[(E)-2-[2,3,4,5-tetrakis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole (PubChem CID 18381169) has the molecular formula C77H39N9O9 and a molecular weight of 1234.21 g/mol. Its IUPAC name is 2-[2,3,5,6-tetrakis(1,3-benzoxazol-2-yl)-4-[(E)-2-[2,3,4,5-tetrakis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2,3,5,6-tetrakis(1,3-benzoxazol-2-yl)-4-[(E)-2-[2,3,4,5-tetrakis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
PubChem CID18381169
Molecular FormulaC77H39N9O9
Molecular Weight1234.21 g/mol
Exact Mass1233.29
IUPAC Name2-[2,3,5,6-tetrakis(1,3-benzoxazol-2-yl)-4-[(E)-2-[2,3,4,5-tetrakis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
SMILESC(=C/c1c(-c2nc3ccccc3o2)c(-c2nc3ccccc3o2)c(-c2nc3ccccc3o2)c(-c2nc3ccccc3o2)c1-c1nc2ccccc2o1)\c1cc(-c2nc3ccccc3o2)c(-c2nc3ccccc3o2)c(-c2nc3ccccc3o2)c1-c1nc2ccccc2o1
InChIInChI=1S/C77H39N9O9/c1-10-28-52-43(19-1)78-69(87-52)42-39-40(61(70-79-44-20-2-11-29-53(44)88-70)65(74-83-48-24-6-15-33-57(48)92-74)64(42)73-82-47-23-5-14-32-56(47)91-73)37-38-41-62(71-80-45-21-3-12-30-54(45)89-71)66(75-84-49-25-7-16-34-58(49)93-75)68(77-86-51-27-9-18-36-60(51)95-77)67(76-85-50-26-8-17-35-59(50)94-76)63(41)72-81-46-22-4-13-31-55(46)90-72/h1-39H/b38-37+
InChIKeyILBAHONDVFOTBH-HEFFKOSUSA-N
XLogP20.13
TPSA234.27 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001234.21
LogP ≤ 520.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[2,3,5,6-tetrakis(1,3-benzoxazol-2-yl)-4-[(E)-2-[2,3,4,5-tetrakis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2,3,5,6-tetrakis(1,3-benzoxazol-2-yl)-4-[(E)-2-[2,3,4,5-tetrakis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[2,3,5,6-tetrakis(1,3-benzoxazol-2-yl)-4-[(E)-2-[2,3,4,5-tetrakis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole (CID 18381169) is 2-[2,3,5,6-tetrakis(1,3-benzoxazol-2-yl)-4-[(E)-2-[2,3,4,5-tetrakis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2,3,5,6-tetrakis(1,3-benzoxazol-2-yl)-4-[(E)-2-[2,3,4,5-tetrakis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2,3,5,6-tetrakis(1,3-benzoxazol-2-yl)-4-[(E)-2-[2,3,4,5-tetrakis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole is C(=C/c1c(-c2nc3ccccc3o2)c(-c2nc3ccccc3o2)c(-c2nc3ccccc3o2)c(-c2nc3ccccc3o2)c1-c1nc2ccccc2o1)\c1cc(-c2nc3ccccc3o2)c(-c2nc3ccccc3o2)c(-c2nc3ccccc3o2)c1-c1nc2ccccc2o1.
What is the InChIKey of 2-[2,3,5,6-tetrakis(1,3-benzoxazol-2-yl)-4-[(E)-2-[2,3,4,5-tetrakis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole?
The InChIKey is ILBAHONDVFOTBH-HEFFKOSUSA-N. The full InChI is InChI=1S/C77H39N9O9/c1-10-28-52-43(19-1)78-69(87-52)42-39-40(61(70-79-44-20-2-11-29-53(44)88-70)65(74-83-48-24-6-15-33-57(48)92-74)64(42)73-82-47-23-5-14-32-56(47)91-73)37-38-41-62(71-80-45-21-3-12-30-54(45)89-71)66(75-84-49-25-7-16-34-58(49)93-75)68(77-86-51-27-9-18-36-60(51)95-77)67(76-85-50-26-8-17-35-59(50)94-76)63(41)72-81-46-22-4-13-31-55(46)90-72/h1-39H/b38-37+.
What are the key properties of 2-[2,3,5,6-tetrakis(1,3-benzoxazol-2-yl)-4-[(E)-2-[2,3,4,5-tetrakis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole?
2-[2,3,5,6-tetrakis(1,3-benzoxazol-2-yl)-4-[(E)-2-[2,3,4,5-tetrakis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole has a molecular weight of 1234.21 g/mol, XLogP of 20.13, 11 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,5,6-tetrakis(1,3-benzoxazol-2-yl)-4-[(E)-2-[2,3,4,5-tetrakis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 18381169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).