4-tert-butyl-N-(2-nitrophenyl)-2,6-diphenylaniline

C28H26N2O2 — CID 164786582

IUPAC4-tert-butyl-N-(2-nitrophenyl)-2,6-diphenylaniline
SMILESCC(C)(C)c1cc(-c2ccccc2)c(Nc2ccccc2[N+](=O)[O-])c(-c2ccccc2)c1
InChIInChI=1S/C28H26N2O2/c1-28(2,3)22-18-23(20-12-6-4-7-13-20)27(24(19-22)21-14-8-5-9-15-21)29-25-16-10-11-17-26(25)30(31)32/h4-19,29H,1-3H3
InChIKeyNFEHFLCDIGJVHE-UHFFFAOYSA-N
MW422.53 g/mol
LogP7.97
Rot. Bonds5

About 4-tert-butyl-N-(2-nitrophenyl)-2,6-diphenylaniline

4-tert-butyl-N-(2-nitrophenyl)-2,6-diphenylaniline (PubChem CID 164786582) has the molecular formula C28H26N2O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-tert-butyl-N-(2-nitrophenyl)-2,6-diphenylaniline.

Molecular Properties

Compound Name4-tert-butyl-N-(2-nitrophenyl)-2,6-diphenylaniline
PubChem CID164786582
Molecular FormulaC28H26N2O2
Molecular Weight422.53 g/mol
Exact Mass422.20
IUPAC Name4-tert-butyl-N-(2-nitrophenyl)-2,6-diphenylaniline
SMILESCC(C)(C)c1cc(-c2ccccc2)c(Nc2ccccc2[N+](=O)[O-])c(-c2ccccc2)c1
InChIInChI=1S/C28H26N2O2/c1-28(2,3)22-18-23(20-12-6-4-7-13-20)27(24(19-22)21-14-8-5-9-15-21)29-25-16-10-11-17-26(25)30(31)32/h4-19,29H,1-3H3
InChIKeyNFEHFLCDIGJVHE-UHFFFAOYSA-N
XLogP7.97
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-tert-butyl-N-(2-nitrophenyl)-2,6-diphenylaniline?
The IUPAC name of 4-tert-butyl-N-(2-nitrophenyl)-2,6-diphenylaniline (CID 164786582) is 4-tert-butyl-N-(2-nitrophenyl)-2,6-diphenylaniline.
What is the SMILES notation for 4-tert-butyl-N-(2-nitrophenyl)-2,6-diphenylaniline?
The canonical SMILES for 4-tert-butyl-N-(2-nitrophenyl)-2,6-diphenylaniline is CC(C)(C)c1cc(-c2ccccc2)c(Nc2ccccc2[N+](=O)[O-])c(-c2ccccc2)c1.
What is the InChIKey of 4-tert-butyl-N-(2-nitrophenyl)-2,6-diphenylaniline?
The InChIKey is NFEHFLCDIGJVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O2/c1-28(2,3)22-18-23(20-12-6-4-7-13-20)27(24(19-22)21-14-8-5-9-15-21)29-25-16-10-11-17-26(25)30(31)32/h4-19,29H,1-3H3.
What are the key properties of 4-tert-butyl-N-(2-nitrophenyl)-2,6-diphenylaniline?
4-tert-butyl-N-(2-nitrophenyl)-2,6-diphenylaniline has a molecular weight of 422.53 g/mol, XLogP of 7.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(2-nitrophenyl)-2,6-diphenylaniline is sourced from PubChem (CID 164786582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).