4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N,N-bis[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]aniline

C60H39N7OS2 — CID 122435891

IUPAC4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N,N-bis[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]aniline
SMILESc1ccc(-c2nnc(-c3ccccc3-c3ccc(N(c4ccc(-c5ccccc5-c5nnc(-c6ccccc6)s5)cc4)c4ccc(-c5ccccc5-c5nnc(-c6ccccc6)s5)cc4)cc3)o2)cc1
InChIInChI=1S/C60H39N7OS2/c1-4-16-43(17-5-1)55-61-62-56(68-55)52-25-13-10-22-49(52)40-28-34-46(35-29-40)67(47-36-30-41(31-37-47)50-23-11-14-26-53(50)59-65-63-57(69-59)44-18-6-2-7-19-44)48-38-32-42(33-39-48)51-24-12-15-27-54(51)60-66-64-58(70-60)45-20-8-3-9-21-45/h1-39H
InChIKeyFUXMYKRUXPGFQF-UHFFFAOYSA-N
MW938.15 g/mol
LogP16.25
Rot. Bonds12

About 4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N,N-bis[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]aniline

4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N,N-bis[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]aniline (PubChem CID 122435891) has the molecular formula C60H39N7OS2 and a molecular weight of 938.15 g/mol. Its IUPAC name is 4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N,N-bis[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]aniline.

Molecular Properties

Compound Name4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N,N-bis[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]aniline
PubChem CID122435891
Molecular FormulaC60H39N7OS2
Molecular Weight938.15 g/mol
Exact Mass937.27
IUPAC Name4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N,N-bis[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]aniline
SMILESc1ccc(-c2nnc(-c3ccccc3-c3ccc(N(c4ccc(-c5ccccc5-c5nnc(-c6ccccc6)s5)cc4)c4ccc(-c5ccccc5-c5nnc(-c6ccccc6)s5)cc4)cc3)o2)cc1
InChIInChI=1S/C60H39N7OS2/c1-4-16-43(17-5-1)55-61-62-56(68-55)52-25-13-10-22-49(52)40-28-34-46(35-29-40)67(47-36-30-41(31-37-47)50-23-11-14-26-53(50)59-65-63-57(69-59)44-18-6-2-7-19-44)48-38-32-42(33-39-48)51-24-12-15-27-54(51)60-66-64-58(70-60)45-20-8-3-9-21-45/h1-39H
InChIKeyFUXMYKRUXPGFQF-UHFFFAOYSA-N
XLogP16.25
TPSA93.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.15
LogP ≤ 516.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N,N-bis[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]aniline?
The IUPAC name of 4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N,N-bis[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]aniline (CID 122435891) is 4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N,N-bis[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]aniline.
What is the SMILES notation for 4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N,N-bis[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]aniline?
The canonical SMILES for 4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N,N-bis[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]aniline is c1ccc(-c2nnc(-c3ccccc3-c3ccc(N(c4ccc(-c5ccccc5-c5nnc(-c6ccccc6)s5)cc4)c4ccc(-c5ccccc5-c5nnc(-c6ccccc6)s5)cc4)cc3)o2)cc1.
What is the InChIKey of 4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N,N-bis[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]aniline?
The InChIKey is FUXMYKRUXPGFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39N7OS2/c1-4-16-43(17-5-1)55-61-62-56(68-55)52-25-13-10-22-49(52)40-28-34-46(35-29-40)67(47-36-30-41(31-37-47)50-23-11-14-26-53(50)59-65-63-57(69-59)44-18-6-2-7-19-44)48-38-32-42(33-39-48)51-24-12-15-27-54(51)60-66-64-58(70-60)45-20-8-3-9-21-45/h1-39H.
What are the key properties of 4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N,N-bis[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]aniline?
4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N,N-bis[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]aniline has a molecular weight of 938.15 g/mol, XLogP of 16.25, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N,N-bis[4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]aniline is sourced from PubChem (CID 122435891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).