4-[5-(3,5-dinitrophenyl)-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline

C26H17N5O5 — CID 102044178

IUPAC4-[5-(3,5-dinitrophenyl)-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline
SMILESO=[N+]([O-])c1cc(-c2nnc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)o2)cc([N+](=O)[O-])c1
InChIInChI=1S/C26H17N5O5/c32-30(33)23-15-19(16-24(17-23)31(34)35)26-28-27-25(36-26)18-11-13-22(14-12-18)29(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-17H
InChIKeyPZNQIVNIEGQKBG-UHFFFAOYSA-N
MW479.45 g/mol
LogP6.69
Rot. Bonds7

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

4-[5-(3,5-dinitrophenyl)-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline (PubChem CID 102044178) has the molecular formula C26H17N5O5 and a molecular weight of 479.45 g/mol. Its IUPAC name is 4-[5-(3,5-dinitrophenyl)-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[5-(3,5-dinitrophenyl)-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline
PubChem CID102044178
Molecular FormulaC26H17N5O5
Molecular Weight479.45 g/mol
Exact Mass479.12
IUPAC Name4-[5-(3,5-dinitrophenyl)-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline
SMILESO=[N+]([O-])c1cc(-c2nnc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)o2)cc([N+](=O)[O-])c1
InChIInChI=1S/C26H17N5O5/c32-30(33)23-15-19(16-24(17-23)31(34)35)26-28-27-25(36-26)18-11-13-22(14-12-18)29(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-17H
InChIKeyPZNQIVNIEGQKBG-UHFFFAOYSA-N
XLogP6.69
TPSA128.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dinitrophenyl)-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[5-(3,5-dinitrophenyl)-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline (CID 102044178) is 4-[5-(3,5-dinitrophenyl)-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[5-(3,5-dinitrophenyl)-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[5-(3,5-dinitrophenyl)-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline is O=[N+]([O-])c1cc(-c2nnc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)o2)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-[5-(3,5-dinitrophenyl)-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline?
The InChIKey is PZNQIVNIEGQKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N5O5/c32-30(33)23-15-19(16-24(17-23)31(34)35)26-28-27-25(36-26)18-11-13-22(14-12-18)29(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-17H.
What are the key properties of 4-[5-(3,5-dinitrophenyl)-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline?
4-[5-(3,5-dinitrophenyl)-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline has a molecular weight of 479.45 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dinitrophenyl)-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline is sourced from PubChem (CID 102044178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).