2-[2-[3,5,6-tris[2-(1,3-benzoxazol-2-yl)ethenyl]pyrazin-2-yl]ethenyl]-1,3-benzoxazole

C40H24N6O4 — CID 57286159

IUPAC2-[2-[3,5,6-tris[2-(1,3-benzoxazol-2-yl)ethenyl]pyrazin-2-yl]ethenyl]-1,3-benzoxazole
SMILESC(=Cc1nc(C=Cc2nc3ccccc3o2)c(C=Cc2nc3ccccc3o2)nc1C=Cc1nc2ccccc2o1)c1nc2ccccc2o1
InChIInChI=1S/C40H24N6O4/c1-5-13-33-29(9-1)43-37(47-33)21-17-25-26(18-22-38-44-30-10-2-6-14-34(30)48-38)42-28(20-24-40-46-32-12-4-8-16-36(32)50-40)27(41-25)19-23-39-45-31-11-3-7-15-35(31)49-39/h1-24H
InChIKeyDBNVWRDDZDEUIQ-UHFFFAOYSA-N
MW652.67 g/mol
LogP9.72
Rot. Bonds8

About 2-[2-[3,5,6-tris[2-(1,3-benzoxazol-2-yl)ethenyl]pyrazin-2-yl]ethenyl]-1,3-benzoxazole

2-[2-[3,5,6-tris[2-(1,3-benzoxazol-2-yl)ethenyl]pyrazin-2-yl]ethenyl]-1,3-benzoxazole (PubChem CID 57286159) has the molecular formula C40H24N6O4 and a molecular weight of 652.67 g/mol. Its IUPAC name is 2-[2-[3,5,6-tris[2-(1,3-benzoxazol-2-yl)ethenyl]pyrazin-2-yl]ethenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-[3,5,6-tris[2-(1,3-benzoxazol-2-yl)ethenyl]pyrazin-2-yl]ethenyl]-1,3-benzoxazole
PubChem CID57286159
Molecular FormulaC40H24N6O4
Molecular Weight652.67 g/mol
Exact Mass652.19
IUPAC Name2-[2-[3,5,6-tris[2-(1,3-benzoxazol-2-yl)ethenyl]pyrazin-2-yl]ethenyl]-1,3-benzoxazole
SMILESC(=Cc1nc(C=Cc2nc3ccccc3o2)c(C=Cc2nc3ccccc3o2)nc1C=Cc1nc2ccccc2o1)c1nc2ccccc2o1
InChIInChI=1S/C40H24N6O4/c1-5-13-33-29(9-1)43-37(47-33)21-17-25-26(18-22-38-44-30-10-2-6-14-34(30)48-38)42-28(20-24-40-46-32-12-4-8-16-36(32)50-40)27(41-25)19-23-39-45-31-11-3-7-15-35(31)49-39/h1-24H
InChIKeyDBNVWRDDZDEUIQ-UHFFFAOYSA-N
XLogP9.72
TPSA129.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.67
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[2-(1,3-benzoxazol-2-yl)ethenyl]aniline
CID 3147188
2-[(E)-2-(4-bromophenyl)ethenyl]-1,3-benzoxazole
CID 6215281
2-[(E)-2-(1H-benzimidazol-2-yl)ethenyl]-1,3-benzoxazole
CID 12820843
2-[2-(2,4-dichlorophenyl)ethenyl]-1,3-benzoxazole
CID 3767247
2-[(E)-2-(3-methylphenyl)ethenyl]-1,3-benzoxazole
CID 6213131
4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline
CID 20692325
4-[(Z)-2-(1,3-benzoxazol-2-yl)ethenyl]-2,6-dimethylphenol
CID 136810517
2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-N,N-dimethyl-1,3-oxazol-5-amine
CID 11425351
2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole
CID 155553595
2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-benzoxazole
CID 18083407
2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-benzoxazole
CID 5377707
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3-benzoxazole
CID 18083405

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5,6-tris[2-(1,3-benzoxazol-2-yl)ethenyl]pyrazin-2-yl]ethenyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-[3,5,6-tris[2-(1,3-benzoxazol-2-yl)ethenyl]pyrazin-2-yl]ethenyl]-1,3-benzoxazole (CID 57286159) is 2-[2-[3,5,6-tris[2-(1,3-benzoxazol-2-yl)ethenyl]pyrazin-2-yl]ethenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-[3,5,6-tris[2-(1,3-benzoxazol-2-yl)ethenyl]pyrazin-2-yl]ethenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-[3,5,6-tris[2-(1,3-benzoxazol-2-yl)ethenyl]pyrazin-2-yl]ethenyl]-1,3-benzoxazole is C(=Cc1nc(C=Cc2nc3ccccc3o2)c(C=Cc2nc3ccccc3o2)nc1C=Cc1nc2ccccc2o1)c1nc2ccccc2o1.
What is the InChIKey of 2-[2-[3,5,6-tris[2-(1,3-benzoxazol-2-yl)ethenyl]pyrazin-2-yl]ethenyl]-1,3-benzoxazole?
The InChIKey is DBNVWRDDZDEUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N6O4/c1-5-13-33-29(9-1)43-37(47-33)21-17-25-26(18-22-38-44-30-10-2-6-14-34(30)48-38)42-28(20-24-40-46-32-12-4-8-16-36(32)50-40)27(41-25)19-23-39-45-31-11-3-7-15-35(31)49-39/h1-24H.
What are the key properties of 2-[2-[3,5,6-tris[2-(1,3-benzoxazol-2-yl)ethenyl]pyrazin-2-yl]ethenyl]-1,3-benzoxazole?
2-[2-[3,5,6-tris[2-(1,3-benzoxazol-2-yl)ethenyl]pyrazin-2-yl]ethenyl]-1,3-benzoxazole has a molecular weight of 652.67 g/mol, XLogP of 9.72, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5,6-tris[2-(1,3-benzoxazol-2-yl)ethenyl]pyrazin-2-yl]ethenyl]-1,3-benzoxazole is sourced from PubChem (CID 57286159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).