2-N-[2-(3-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzene-1,2-diamine

C29H30N2 — CID 171416103

IUPAC2-N-[2-(3-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzene-1,2-diamine
SMILES[2H]C([2H])([2H])c1cc(-c2ccccc2)c(Nc2ccccc2N)c(-c2cccc(C(C)(C)C)c2)c1
InChIInChI=1S/C29H30N2/c1-20-17-24(21-11-6-5-7-12-21)28(31-27-16-9-8-15-26(27)30)25(18-20)22-13-10-14-23(19-22)29(2,3)4/h5-19,31H,30H2,1-4H3/i1D3
InChIKeyDFNSTROMBMCABR-FIBGUPNXSA-N
MW409.59 g/mol
LogP7.95
Rot. Bonds5

About 2-N-[2-(3-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzene-1,2-diamine

2-N-[2-(3-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzene-1,2-diamine (PubChem CID 171416103) has the molecular formula C29H30N2 and a molecular weight of 409.59 g/mol. Its IUPAC name is 2-N-[2-(3-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-(3-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzene-1,2-diamine
PubChem CID171416103
Molecular FormulaC29H30N2
Molecular Weight409.59 g/mol
Exact Mass409.26
IUPAC Name2-N-[2-(3-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzene-1,2-diamine
SMILES[2H]C([2H])([2H])c1cc(-c2ccccc2)c(Nc2ccccc2N)c(-c2cccc(C(C)(C)C)c2)c1
InChIInChI=1S/C29H30N2/c1-20-17-24(21-11-6-5-7-12-21)28(31-27-16-9-8-15-26(27)30)25(18-20)22-13-10-14-23(19-22)29(2,3)4/h5-19,31H,30H2,1-4H3/i1D3
InChIKeyDFNSTROMBMCABR-FIBGUPNXSA-N
XLogP7.95
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.59
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,2-diamine
CID 168780658
4-tert-butyl-N-[3-tert-butyl-5-(3-tert-butylphenyl)phenyl]-2,6-diphenylaniline
CID 175535490
2-N-[2-(2-tert-butylphenyl)-4-(1,3-dideuterio-2-methylpropan-2-yl)-6-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]benzene-1,2-diamine
CID 177082894
2-[3,5-bis(trideuteriomethyl)phenyl]-6-(4-tert-butylphenyl)-N-(2-nitrophenyl)aniline
CID 177078220
4-tert-butyl-N-(2-nitrophenyl)-2,6-diphenylaniline
CID 164786582
2-(3-tert-butylphenyl)-N-methylaniline
CID 167056451
1,2-bis(3-tert-butylphenyl)benzene
CID 164767999
4-tert-butyl-2-(3-tert-butylphenyl)aniline
CID 66813837
2-N-[2-(3,5-ditert-butylphenyl)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]benzene-1,2-diamine
CID 176784126
1-(3-tert-butylphenyl)-3,5-bis(2-phenylphenyl)benzene
CID 140865937
2,6-diphenyl-N-(2-phenylphenyl)aniline
CID 175811006
4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylaniline
CID 171730460

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(3-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzene-1,2-diamine?
The IUPAC name of 2-N-[2-(3-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzene-1,2-diamine (CID 171416103) is 2-N-[2-(3-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-[2-(3-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzene-1,2-diamine?
The canonical SMILES for 2-N-[2-(3-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzene-1,2-diamine is [2H]C([2H])([2H])c1cc(-c2ccccc2)c(Nc2ccccc2N)c(-c2cccc(C(C)(C)C)c2)c1.
What is the InChIKey of 2-N-[2-(3-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzene-1,2-diamine?
The InChIKey is DFNSTROMBMCABR-FIBGUPNXSA-N. The full InChI is InChI=1S/C29H30N2/c1-20-17-24(21-11-6-5-7-12-21)28(31-27-16-9-8-15-26(27)30)25(18-20)22-13-10-14-23(19-22)29(2,3)4/h5-19,31H,30H2,1-4H3/i1D3.
What are the key properties of 2-N-[2-(3-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzene-1,2-diamine?
2-N-[2-(3-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzene-1,2-diamine has a molecular weight of 409.59 g/mol, XLogP of 7.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(3-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzene-1,2-diamine is sourced from PubChem (CID 171416103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).