2,3,4,5,6-pentadeuterio-N-[4-[4-(3-methyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(3-methylphenyl)aniline

C38H32N2 — CID 102435983

About 2,3,4,5,6-pentadeuterio-N-[4-[4-(3-methyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(3-methylphenyl)aniline

2,3,4,5,6-pentadeuterio-N-[4-[4-(3-methyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(3-methylphenyl)aniline (PubChem CID 102435983) has the molecular formula C38H32N2 and a molecular weight of 526.75 g/mol. Its IUPAC name is 2,3,4,5,6-pentadeuterio-N-[4-[4-(3-methyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(3-methylphenyl)aniline.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentadeuterio-N-[4-[4-(3-methyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(3-methylphenyl)aniline
• PubChem CID: 102435983
• Molecular Formula: C38H32N2
• Molecular Weight: 526.75 g/mol
• Exact Mass: 526.32
• IUPAC Name: 2,3,4,5,6-pentadeuterio-N-[4-[4-(3-methyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(3-methylphenyl)aniline
• SMILES: [2H]c1c([2H])c([2H])c(N(c2ccc(-c3ccc(N(c4cccc(C)c4)c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc3)cc2)c2cccc(C)c2)c([2H])c1[2H]
• InChI: InChI=1S/C38H32N2/c1-29-11-9-17-37(27-29)39(33-13-5-3-6-14-33)35-23-19-31(20-24-35)32-21-25-36(26-22-32)40(34-15-7-4-8-16-34)38-18-10-12-30(2)28-38/h3-28H,1-2H3/i3D,4D,5D,6D,7D,8D,13D,14D,15D,16D
• InChIKey: OGGKVJMNFFSDEV-IJZHXCAGSA-N
• XLogP: 10.91
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.75
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentadeuterio-N-[4-[4-(3-methyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(3-methylphenyl)aniline?

The IUPAC name of 2,3,4,5,6-pentadeuterio-N-[4-[4-(3-methyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(3-methylphenyl)aniline (CID 102435983) is 2,3,4,5,6-pentadeuterio-N-[4-[4-(3-methyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(3-methylphenyl)aniline.

What is the SMILES notation for 2,3,4,5,6-pentadeuterio-N-[4-[4-(3-methyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(3-methylphenyl)aniline?

The canonical SMILES for 2,3,4,5,6-pentadeuterio-N-[4-[4-(3-methyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(3-methylphenyl)aniline is [2H]c1c([2H])c([2H])c(N(c2ccc(-c3ccc(N(c4cccc(C)c4)c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc3)cc2)c2cccc(C)c2)c([2H])c1[2H].

What is the InChIKey of 2,3,4,5,6-pentadeuterio-N-[4-[4-(3-methyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(3-methylphenyl)aniline?

The InChIKey is OGGKVJMNFFSDEV-IJZHXCAGSA-N. The full InChI is InChI=1S/C38H32N2/c1-29-11-9-17-37(27-29)39(33-13-5-3-6-14-33)35-23-19-31(20-24-35)32-21-25-36(26-22-32)40(34-15-7-4-8-16-34)38-18-10-12-30(2)28-38/h3-28H,1-2H3/i3D,4D,5D,6D,7D,8D,13D,14D,15D,16D.

What are the key properties of 2,3,4,5,6-pentadeuterio-N-[4-[4-(3-methyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(3-methylphenyl)aniline?

2,3,4,5,6-pentadeuterio-N-[4-[4-(3-methyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(3-methylphenyl)aniline has a molecular weight of 526.75 g/mol, XLogP of 10.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6-pentadeuterio-N-[4-[4-(3-methyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(3-methylphenyl)aniline is sourced from PubChem (CID 102435983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).