4-[3-methyl-4-[5-[2-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-diphenylaniline

C52H40N4O — CID 139237923

IUPAC4-[3-methyl-4-[5-[2-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-diphenylaniline
SMILESCc1cc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)ccc1-c1nnc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2C)o1
InChIInChI=1S/C52H40N4O/c1-37-35-41(39-23-29-47(30-24-39)55(43-15-7-3-8-16-43)44-17-9-4-10-18-44)27-33-49(37)51-53-54-52(57-51)50-34-28-42(36-38(50)2)40-25-31-48(32-26-40)56(45-19-11-5-12-20-45)46-21-13-6-14-22-46/h3-36H,1-2H3
InChIKeySYEVWKXRRUAHSG-UHFFFAOYSA-N
MW736.92 g/mol
LogP14.29
Rot. Bonds10

About 4-[3-methyl-4-[5-[2-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-diphenylaniline

4-[3-methyl-4-[5-[2-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-diphenylaniline (PubChem CID 139237923) has the molecular formula C52H40N4O and a molecular weight of 736.92 g/mol. Its IUPAC name is 4-[3-methyl-4-[5-[2-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[3-methyl-4-[5-[2-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-diphenylaniline
PubChem CID139237923
Molecular FormulaC52H40N4O
Molecular Weight736.92 g/mol
Exact Mass736.32
IUPAC Name4-[3-methyl-4-[5-[2-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-diphenylaniline
SMILESCc1cc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)ccc1-c1nnc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2C)o1
InChIInChI=1S/C52H40N4O/c1-37-35-41(39-23-29-47(30-24-39)55(43-15-7-3-8-16-43)44-17-9-4-10-18-44)27-33-49(37)51-53-54-52(57-51)50-34-28-42(36-38(50)2)40-25-31-48(32-26-40)56(45-19-11-5-12-20-45)46-21-13-6-14-22-46/h3-36H,1-2H3
InChIKeySYEVWKXRRUAHSG-UHFFFAOYSA-N
XLogP14.29
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.92
LogP ≤ 514.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-4-[5-[2-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[3-methyl-4-[5-[2-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-diphenylaniline (CID 139237923) is 4-[3-methyl-4-[5-[2-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[3-methyl-4-[5-[2-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[3-methyl-4-[5-[2-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-diphenylaniline is Cc1cc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)ccc1-c1nnc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2C)o1.
What is the InChIKey of 4-[3-methyl-4-[5-[2-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-diphenylaniline?
The InChIKey is SYEVWKXRRUAHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N4O/c1-37-35-41(39-23-29-47(30-24-39)55(43-15-7-3-8-16-43)44-17-9-4-10-18-44)27-33-49(37)51-53-54-52(57-51)50-34-28-42(36-38(50)2)40-25-31-48(32-26-40)56(45-19-11-5-12-20-45)46-21-13-6-14-22-46/h3-36H,1-2H3.
What are the key properties of 4-[3-methyl-4-[5-[2-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-diphenylaniline?
4-[3-methyl-4-[5-[2-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-diphenylaniline has a molecular weight of 736.92 g/mol, XLogP of 14.29, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-4-[5-[2-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 139237923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).