2-[3,5-bis(trideuteriomethyl)phenyl]-6-(4-tert-butylphenyl)-N-(2-nitrophenyl)aniline

C30H30N2O2 — CID 177078220

IUPAC2-[3,5-bis(trideuteriomethyl)phenyl]-6-(4-tert-butylphenyl)-N-(2-nitrophenyl)aniline
SMILES[2H]C([2H])([2H])c1cc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2Nc2ccccc2[N+](=O)[O-])cc(C([2H])([2H])[2H])c1
InChIInChI=1S/C30H30N2O2/c1-20-17-21(2)19-23(18-20)26-10-8-9-25(22-13-15-24(16-14-22)30(3,4)5)29(26)31-27-11-6-7-12-28(27)32(33)34/h6-19,31H,1-5H3/i1D3,2D3
InChIKeyKFHOINAKEVLIER-WFGJKAKNSA-N
MW456.62 g/mol
LogP8.59
Rot. Bonds7

About 2-[3,5-bis(trideuteriomethyl)phenyl]-6-(4-tert-butylphenyl)-N-(2-nitrophenyl)aniline

2-[3,5-bis(trideuteriomethyl)phenyl]-6-(4-tert-butylphenyl)-N-(2-nitrophenyl)aniline (PubChem CID 177078220) has the molecular formula C30H30N2O2 and a molecular weight of 456.62 g/mol. Its IUPAC name is 2-[3,5-bis(trideuteriomethyl)phenyl]-6-(4-tert-butylphenyl)-N-(2-nitrophenyl)aniline.

Molecular Properties

Compound Name2-[3,5-bis(trideuteriomethyl)phenyl]-6-(4-tert-butylphenyl)-N-(2-nitrophenyl)aniline
PubChem CID177078220
Molecular FormulaC30H30N2O2
Molecular Weight456.62 g/mol
Exact Mass456.27
IUPAC Name2-[3,5-bis(trideuteriomethyl)phenyl]-6-(4-tert-butylphenyl)-N-(2-nitrophenyl)aniline
SMILES[2H]C([2H])([2H])c1cc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2Nc2ccccc2[N+](=O)[O-])cc(C([2H])([2H])[2H])c1
InChIInChI=1S/C30H30N2O2/c1-20-17-21(2)19-23(18-20)26-10-8-9-25(22-13-15-24(16-14-22)30(3,4)5)29(26)31-27-11-6-7-12-28(27)32(33)34/h6-19,31H,1-5H3/i1D3,2D3
InChIKeyKFHOINAKEVLIER-WFGJKAKNSA-N
XLogP8.59
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 58.59
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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Related Compounds

4-tert-butyl-N-(2-nitrophenyl)-2,6-diphenylaniline
CID 164786582
N-(2-nitrophenyl)-2-phenyl-6-(4-phenylphenyl)aniline
CID 177082964
2,6-dibromo-4-tert-butyl-N-(2-nitrophenyl)aniline
CID 170690718
N-(2-nitrophenyl)-2,6-bis(2-phenylpropan-2-yl)aniline
CID 164794986
2-bromo-4-tert-butyl-6-chloro-N-(2-nitrophenyl)aniline
CID 170838262
1,3-dimethyl-5-(2-nitrophenyl)benzene
CID 102025373
2-N-[2-(3-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzene-1,2-diamine
CID 171416103
1-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 22625277
4-(3,5-ditert-butylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline
CID 176843404
4-tert-butyl-2-[2-(2-nitrophenyl)hydrazinyl]phenol
CID 71446292
N-[2-(3,4-dimethylphenyl)propan-2-yl]-2-nitroaniline
CID 175324167
4-tert-butyl-2-nitro-1-phenylbenzene
CID 12541280

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trideuteriomethyl)phenyl]-6-(4-tert-butylphenyl)-N-(2-nitrophenyl)aniline?
The IUPAC name of 2-[3,5-bis(trideuteriomethyl)phenyl]-6-(4-tert-butylphenyl)-N-(2-nitrophenyl)aniline (CID 177078220) is 2-[3,5-bis(trideuteriomethyl)phenyl]-6-(4-tert-butylphenyl)-N-(2-nitrophenyl)aniline.
What is the SMILES notation for 2-[3,5-bis(trideuteriomethyl)phenyl]-6-(4-tert-butylphenyl)-N-(2-nitrophenyl)aniline?
The canonical SMILES for 2-[3,5-bis(trideuteriomethyl)phenyl]-6-(4-tert-butylphenyl)-N-(2-nitrophenyl)aniline is [2H]C([2H])([2H])c1cc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2Nc2ccccc2[N+](=O)[O-])cc(C([2H])([2H])[2H])c1.
What is the InChIKey of 2-[3,5-bis(trideuteriomethyl)phenyl]-6-(4-tert-butylphenyl)-N-(2-nitrophenyl)aniline?
The InChIKey is KFHOINAKEVLIER-WFGJKAKNSA-N. The full InChI is InChI=1S/C30H30N2O2/c1-20-17-21(2)19-23(18-20)26-10-8-9-25(22-13-15-24(16-14-22)30(3,4)5)29(26)31-27-11-6-7-12-28(27)32(33)34/h6-19,31H,1-5H3/i1D3,2D3.
What are the key properties of 2-[3,5-bis(trideuteriomethyl)phenyl]-6-(4-tert-butylphenyl)-N-(2-nitrophenyl)aniline?
2-[3,5-bis(trideuteriomethyl)phenyl]-6-(4-tert-butylphenyl)-N-(2-nitrophenyl)aniline has a molecular weight of 456.62 g/mol, XLogP of 8.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trideuteriomethyl)phenyl]-6-(4-tert-butylphenyl)-N-(2-nitrophenyl)aniline is sourced from PubChem (CID 177078220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).