2,5-bis[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-1,3,4-oxadiazole

C86H58N2O — CID 101440187

IUPAC2,5-bis[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-1,3,4-oxadiazole
SMILESc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccc(-c4nnc(-c5ccc(-c6c(-c7ccccc7)c(-c7ccccc7)c(-c7ccccc7)c(-c7ccccc7)c6-c6ccccc6)cc5)o4)cc3)c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C86H58N2O/c1-11-31-59(32-12-1)73-75(61-35-15-3-16-36-61)79(65-43-23-7-24-44-65)83(80(66-45-25-8-26-46-66)76(73)62-37-17-4-18-38-62)69-51-55-71(56-52-69)85-87-88-86(89-85)72-57-53-70(54-58-72)84-81(67-47-27-9-28-48-67)77(63-39-19-5-20-40-63)74(60-33-13-2-14-34-60)78(64-41-21-6-22-42-64)82(84)68-49-29-10-30-50-68/h1-58H
InChIKeyMUOMFJIIFWZMIF-UHFFFAOYSA-N
MW1135.42 g/mol
LogP23.41
Rot. Bonds14

About 2,5-bis[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-1,3,4-oxadiazole

2,5-bis[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-1,3,4-oxadiazole (PubChem CID 101440187) has the molecular formula C86H58N2O and a molecular weight of 1135.42 g/mol. Its IUPAC name is 2,5-bis[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-1,3,4-oxadiazole
PubChem CID101440187
Molecular FormulaC86H58N2O
Molecular Weight1135.42 g/mol
Exact Mass1134.45
IUPAC Name2,5-bis[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-1,3,4-oxadiazole
SMILESc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccc(-c4nnc(-c5ccc(-c6c(-c7ccccc7)c(-c7ccccc7)c(-c7ccccc7)c(-c7ccccc7)c6-c6ccccc6)cc5)o4)cc3)c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C86H58N2O/c1-11-31-59(32-12-1)73-75(61-35-15-3-16-36-61)79(65-43-23-7-24-44-65)83(80(66-45-25-8-26-46-66)76(73)62-37-17-4-18-38-62)69-51-55-71(56-52-69)85-87-88-86(89-85)72-57-53-70(54-58-72)84-81(67-47-27-9-28-48-67)77(63-39-19-5-20-40-63)74(60-33-13-2-14-34-60)78(64-41-21-6-22-42-64)82(84)68-49-29-10-30-50-68/h1-58H
InChIKeyMUOMFJIIFWZMIF-UHFFFAOYSA-N
XLogP23.41
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001135.42
LogP ≤ 523.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-1,3,4-oxadiazole (CID 101440187) is 2,5-bis[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-1,3,4-oxadiazole is c1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccc(-c4nnc(-c5ccc(-c6c(-c7ccccc7)c(-c7ccccc7)c(-c7ccccc7)c(-c7ccccc7)c6-c6ccccc6)cc5)o4)cc3)c(-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of 2,5-bis[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-1,3,4-oxadiazole?
The InChIKey is MUOMFJIIFWZMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H58N2O/c1-11-31-59(32-12-1)73-75(61-35-15-3-16-36-61)79(65-43-23-7-24-44-65)83(80(66-45-25-8-26-46-66)76(73)62-37-17-4-18-38-62)69-51-55-71(56-52-69)85-87-88-86(89-85)72-57-53-70(54-58-72)84-81(67-47-27-9-28-48-67)77(63-39-19-5-20-40-63)74(60-33-13-2-14-34-60)78(64-41-21-6-22-42-64)82(84)68-49-29-10-30-50-68/h1-58H.
What are the key properties of 2,5-bis[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-1,3,4-oxadiazole?
2,5-bis[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 1135.42 g/mol, XLogP of 23.41, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 101440187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).