3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline

C18H15N — CID 171402884

IUPAC3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline
SMILES[2H]c1c([2H])c([2H])c(-c2cc(N)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H]
InChIInChI=1S/C18H15N/c19-18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15/h1-13H,19H2/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D
InChIKeyPWRKEYBSOWAIMY-LHNTUAQVSA-N
MW255.39 g/mol
LogP4.60
Rot. Bonds2

About 3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline

3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline (PubChem CID 171402884) has the molecular formula C18H15N and a molecular weight of 255.39 g/mol. Its IUPAC name is 3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline.

Molecular Properties

Compound Name3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline
PubChem CID171402884
Molecular FormulaC18H15N
Molecular Weight255.39 g/mol
Exact Mass255.18
IUPAC Name3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline
SMILES[2H]c1c([2H])c([2H])c(-c2cc(N)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H]
InChIInChI=1S/C18H15N/c19-18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15/h1-13H,19H2/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D
InChIKeyPWRKEYBSOWAIMY-LHNTUAQVSA-N
XLogP4.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4,5-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)benzene;2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)aniline
CID 88961806
1,2,3,4,5-pentadeuterio-6-[3-methyl-5-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzene
CID 158853164
1-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
CID 156656882
1-(3-bromo-5-chlorophenyl)-2,3,4,5,6-pentadeuteriobenzene
CID 169297845
4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)aniline
CID 169001736
1,2,3,4,5-pentadeuterio-6-(3,5-dibromo-2,4,6-trideuteriophenyl)benzene
CID 170663253
N-[4-(4-tert-butylphenyl)phenyl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline
CID 162698416
3-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzothiophene
CID 176777552
1-bromo-2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene
CID 87220728
4-(2,3,4,5,6-pentadeuteriophenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 165345967
1,2,3,4,5,6,7,8-octadeuterio-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole
CID 170536789
2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 87305393

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline?
The IUPAC name of 3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline (CID 171402884) is 3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline.
What is the SMILES notation for 3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline?
The canonical SMILES for 3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline is [2H]c1c([2H])c([2H])c(-c2cc(N)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H].
What is the InChIKey of 3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline?
The InChIKey is PWRKEYBSOWAIMY-LHNTUAQVSA-N. The full InChI is InChI=1S/C18H15N/c19-18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15/h1-13H,19H2/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D.
What are the key properties of 3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline?
3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline has a molecular weight of 255.39 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline is sourced from PubChem (CID 171402884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).