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

C24H21N — CID 88961806

About 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

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 (PubChem CID 88961806) has the molecular formula C24H21N and a molecular weight of 342.55 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 88961806
• Molecular Formula: C24H21N
• Molecular Weight: 342.55 g/mol
• Exact Mass: 342.29
• IUPAC Name: 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
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N)c([2H])c2[2H])c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C12H11N.C12H10/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-9H,13H2;1-10H/i1D,2D,3D,4D,5D,6D,7D,8D,9D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D
• InChIKey: QKRKFLQMKFSUMG-CXYYXPRTSA-N
• XLogP: 6.29
• TPSA: 26.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	342.55
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N)c([2H])c2[2H])c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 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?

The InChIKey is QKRKFLQMKFSUMG-CXYYXPRTSA-N. The full InChI is InChI=1S/C12H11N.C12H10/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-9H,13H2;1-10H/i1D,2D,3D,4D,5D,6D,7D,8D,9D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D.

What are the key properties of 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?

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 has a molecular weight of 342.55 g/mol, XLogP of 6.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 88961806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).