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

C38H40N2 — CID 177082894

IUPAC2-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
SMILES[2H]CC(C)(C[2H])c1cc(-c2ccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc2)c(Nc2ccccc2N)c(-c2ccccc2C(C)(C)C)c1
InChIInChI=1S/C38H40N2/c1-37(2,3)29-24-31(28-22-20-27(21-23-28)26-14-8-7-9-15-26)36(40-35-19-13-12-18-34(35)39)32(25-29)30-16-10-11-17-33(30)38(4,5)6/h7-25,40H,39H2,1-6H3/i1D,2D,7D,8D,9D,14D,15D
InChIKeyLFQGXYQWKARQFY-ONKCLHRUSA-N
MW531.79 g/mol
LogP10.61
Rot. Bonds5

About 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

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 (PubChem CID 177082894) has the molecular formula C38H40N2 and a molecular weight of 531.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID177082894
Molecular FormulaC38H40N2
Molecular Weight531.79 g/mol
Exact Mass531.36
IUPAC Name2-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
SMILES[2H]CC(C)(C[2H])c1cc(-c2ccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc2)c(Nc2ccccc2N)c(-c2ccccc2C(C)(C)C)c1
InChIInChI=1S/C38H40N2/c1-37(2,3)29-24-31(28-22-20-27(21-23-28)26-14-8-7-9-15-26)36(40-35-19-13-12-18-34(35)39)32(25-29)30-16-10-11-17-33(30)38(4,5)6/h7-25,40H,39H2,1-6H3/i1D,2D,7D,8D,9D,14D,15D
InChIKeyLFQGXYQWKARQFY-ONKCLHRUSA-N
XLogP10.61
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.79
LogP ≤ 510.61
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
2-N-[2-(3-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzene-1,2-diamine
CID 171416103
1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene
CID 140946173
1,2,3,4,5-pentadeuterio-6-(2,5-ditert-butylphenyl)benzene
CID 166010763
4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)aniline
CID 169001736
tert-butylbenzene;1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-phenylbenzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-phenylbenzene;1,2,3,4,5-pentadeuterio-6-methylbenzene
CID 163693105
N-[4-(4-tert-butylphenyl)phenyl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline
CID 162698416
1-tert-butyl-2-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzene
CID 141427914
1-tert-butyl-2-[4-(4-phenylphenyl)phenyl]benzene
CID 141150554
4-tert-butyl-N-(2-nitrophenyl)-2,6-diphenylaniline
CID 164786582
2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)-N-(2-iodophenyl)aniline
CID 176782776
2-N-[2-(3,5-ditert-butylphenyl)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]benzene-1,2-diamine
CID 176784126

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]CC(C)(C[2H])c1cc(-c2ccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc2)c(Nc2ccccc2N)c(-c2ccccc2C(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is LFQGXYQWKARQFY-ONKCLHRUSA-N. The full InChI is InChI=1S/C38H40N2/c1-37(2,3)29-24-31(28-22-20-27(21-23-28)26-14-8-7-9-15-26)36(40-35-19-13-12-18-34(35)39)32(25-29)30-16-10-11-17-33(30)38(4,5)6/h7-25,40H,39H2,1-6H3/i1D,2D,7D,8D,9D,14D,15D.
What are the key properties of 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?
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 has a molecular weight of 531.79 g/mol, XLogP of 10.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177082894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).