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

C54H51N7O3 — CID 102504984

IUPAC4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]aniline
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(N(c4ccc(-c5nnc(-c6ccc(C(C)(C)C)cc6)o5)cc4)c4ccc(-c5nnc(-c6ccc(C(C)(C)C)cc6)o5)cc4)cc3)o2)cc1
InChIInChI=1S/C54H51N7O3/c1-52(2,3)40-22-10-34(11-23-40)46-55-58-49(62-46)37-16-28-43(29-17-37)61(44-30-18-38(19-31-44)50-59-56-47(63-50)35-12-24-41(25-13-35)53(4,5)6)45-32-20-39(21-33-45)51-60-57-48(64-51)36-14-26-42(27-15-36)54(7,8)9/h10-33H,1-9H3
InChIKeyHNSHRSQUHSAPPB-UHFFFAOYSA-N
MW846.05 g/mol
LogP14.20
Rot. Bonds9

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

4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]aniline (PubChem CID 102504984) has the molecular formula C54H51N7O3 and a molecular weight of 846.05 g/mol. Its IUPAC name is 4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]aniline.

Molecular Properties

Compound Name4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]aniline
PubChem CID102504984
Molecular FormulaC54H51N7O3
Molecular Weight846.05 g/mol
Exact Mass845.41
IUPAC Name4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]aniline
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(N(c4ccc(-c5nnc(-c6ccc(C(C)(C)C)cc6)o5)cc4)c4ccc(-c5nnc(-c6ccc(C(C)(C)C)cc6)o5)cc4)cc3)o2)cc1
InChIInChI=1S/C54H51N7O3/c1-52(2,3)40-22-10-34(11-23-40)46-55-58-49(62-46)37-16-28-43(29-17-37)61(44-30-18-38(19-31-44)50-59-56-47(63-50)35-12-24-41(25-13-35)53(4,5)6)45-32-20-39(21-33-45)51-60-57-48(64-51)36-14-26-42(27-15-36)54(7,8)9/h10-33H,1-9H3
InChIKeyHNSHRSQUHSAPPB-UHFFFAOYSA-N
XLogP14.20
TPSA120.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.05
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]aniline with MolForge

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Related Compounds

4-[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N-[4-[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-N-phenylaniline
CID 132556945
4-[3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]-N,N-diphenylaniline
CID 132849862
[4-[4-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-N-[4-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]phenyl]anilino]phenyl]methanol
CID 101084500
N,N-diphenyl-4-[5-[4-(N-phenylanilino)phenyl]-1,3,4-oxadiazol-2-yl]aniline
CID 19808215
4-(N-[4-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]phenyl]anilino)benzoic acid
CID 101098774
4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]buta-1,3-diynyl]-N,N-dimethylaniline
CID 102175610
2-(4-tert-butylphenyl)-5-[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-5-iodophenyl]-1,3,4-oxadiazole
CID 11767205
N-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]-4-methylaniline
CID 134425789
4-[(E)-2-[7'-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]-N,N-diphenylaniline
CID 101168890
2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-N',2-N',7-N',7-N'-tetraphenyl-9,9'-spirobi[fluorene]-2',7'-diamine;dichloromethane
CID 139089806
1-N,4-N-bis(4-tert-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 134368456
2-[4-(4-butan-2-ylphenyl)phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole;methane
CID 157226539

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]aniline?
The IUPAC name of 4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]aniline (CID 102504984) is 4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]aniline.
What is the SMILES notation for 4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]aniline?
The canonical SMILES for 4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]aniline is CC(C)(C)c1ccc(-c2nnc(-c3ccc(N(c4ccc(-c5nnc(-c6ccc(C(C)(C)C)cc6)o5)cc4)c4ccc(-c5nnc(-c6ccc(C(C)(C)C)cc6)o5)cc4)cc3)o2)cc1.
What is the InChIKey of 4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]aniline?
The InChIKey is HNSHRSQUHSAPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H51N7O3/c1-52(2,3)40-22-10-34(11-23-40)46-55-58-49(62-46)37-16-28-43(29-17-37)61(44-30-18-38(19-31-44)50-59-56-47(63-50)35-12-24-41(25-13-35)53(4,5)6)45-32-20-39(21-33-45)51-60-57-48(64-51)36-14-26-42(27-15-36)54(7,8)9/h10-33H,1-9H3.
What are the key properties of 4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]aniline?
4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]aniline has a molecular weight of 846.05 g/mol, XLogP of 14.20, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]aniline is sourced from PubChem (CID 102504984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).