2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,2-diamine

C36H44N2 — CID 168780658

IUPAC2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,2-diamine
SMILES[2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2Nc2ccccc2N)c([2H])c1[2H]
InChIInChI=1S/C36H44N2/c1-34(2,3)26-19-25(20-27(21-26)35(4,5)6)30-23-28(36(7,8)9)22-29(24-15-11-10-12-16-24)33(30)38-32-18-14-13-17-31(32)37/h10-23,38H,37H2,1-9H3/i10D,11D,12D,15D,16D
InChIKeyBISWPFFPLBBVOU-DLVRKUMZSA-N
MW509.79 g/mol
LogP10.24
Rot. Bonds4

About 2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,2-diamine

2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,2-diamine (PubChem CID 168780658) has the molecular formula C36H44N2 and a molecular weight of 509.79 g/mol. Its IUPAC name is 2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,2-diamine
PubChem CID168780658
Molecular FormulaC36H44N2
Molecular Weight509.79 g/mol
Exact Mass509.38
IUPAC Name2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,2-diamine
SMILES[2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2Nc2ccccc2N)c([2H])c1[2H]
InChIInChI=1S/C36H44N2/c1-34(2,3)26-19-25(20-27(21-26)35(4,5)6)30-23-28(36(7,8)9)22-29(24-15-11-10-12-16-24)33(30)38-32-18-14-13-17-31(32)37/h10-23,38H,37H2,1-9H3/i10D,11D,12D,15D,16D
InChIKeyBISWPFFPLBBVOU-DLVRKUMZSA-N
XLogP10.24
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.79
LogP ≤ 510.24
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-[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-N-[2-(3-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzene-1,2-diamine
CID 171416103
4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)aniline
CID 169001736
2-N-[2-(3,5-ditert-butylphenyl)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]benzene-1,2-diamine
CID 176784126
2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)-N-(2-iodophenyl)aniline
CID 176782776
1,2,3,4,5-pentadeuterio-6-(2,5-ditert-butylphenyl)benzene
CID 166010763
4-tert-butyl-N-(2-nitrophenyl)-2,6-diphenylaniline
CID 164786582
1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene
CID 140946173
9-(3,5-ditert-butylphenyl)-1-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 164845206
1-tert-butyl-2-(3,5-ditert-butylphenyl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 153490524
4-tert-butyl-5-(3,5-ditert-butylphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole
CID 158612142
2-N-tert-butylbenzene-1,2-diamine;hydrochloride
CID 91654382

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,2-diamine?
The IUPAC name of 2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,2-diamine (CID 168780658) is 2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,2-diamine?
The canonical SMILES for 2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,2-diamine is [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2Nc2ccccc2N)c([2H])c1[2H].
What is the InChIKey of 2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,2-diamine?
The InChIKey is BISWPFFPLBBVOU-DLVRKUMZSA-N. The full InChI is InChI=1S/C36H44N2/c1-34(2,3)26-19-25(20-27(21-26)35(4,5)6)30-23-28(36(7,8)9)22-29(24-15-11-10-12-16-24)33(30)38-32-18-14-13-17-31(32)37/h10-23,38H,37H2,1-9H3/i10D,11D,12D,15D,16D.
What are the key properties of 2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,2-diamine?
2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,2-diamine has a molecular weight of 509.79 g/mol, XLogP of 10.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,2-diamine is sourced from PubChem (CID 168780658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).