2,3,5,6-tetradeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)aniline

C44H31N — CID 168759250

About 2,3,5,6-tetradeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)aniline

2,3,5,6-tetradeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)aniline (PubChem CID 168759250) has the molecular formula C44H31N and a molecular weight of 600.90 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)aniline
• PubChem CID: 168759250
• Molecular Formula: C44H31N
• Molecular Weight: 600.90 g/mol
• Exact Mass: 600.42
• IUPAC Name: 2,3,5,6-tetradeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)aniline
• SMILES: [2H]c1cc(N(c2cc([2H])c(-c3c([2H])c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c2)c2c([2H])c([2H])c(-c3c([2H])c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c2[2H])cc([2H])c1-c1c([2H])c([2H])c([2H])c([2H])c1[2H]
• InChI: InChI=1S/C44H31N/c1-2-10-32(11-3-1)33-20-26-38(27-21-33)45(39-28-22-36(23-29-39)43-18-8-14-34-12-4-6-16-41(34)43)40-30-24-37(25-31-40)44-19-9-15-35-13-5-7-17-42(35)44/h1-31H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,28D,29D
• InChIKey: MHTCNWVPVDWJRS-OKYMNPJGSA-N
• XLogP: 12.46
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.90
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)aniline (CID 168759250) is 2,3,5,6-tetradeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)aniline.

What is the SMILES notation for 2,3,5,6-tetradeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)aniline?

The canonical SMILES for 2,3,5,6-tetradeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)aniline is [2H]c1cc(N(c2cc([2H])c(-c3c([2H])c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c2)c2c([2H])c([2H])c(-c3c([2H])c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c2[2H])cc([2H])c1-c1c([2H])c([2H])c([2H])c([2H])c1[2H].

What is the InChIKey of 2,3,5,6-tetradeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)aniline?

The InChIKey is MHTCNWVPVDWJRS-OKYMNPJGSA-N. The full InChI is InChI=1S/C44H31N/c1-2-10-32(11-3-1)33-20-26-38(27-21-33)45(39-28-22-36(23-29-39)43-18-8-14-34-12-4-6-16-41(34)43)40-30-24-37(25-31-40)44-19-9-15-35-13-5-7-17-42(35)44/h1-31H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,28D,29D.

What are the key properties of 2,3,5,6-tetradeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)aniline?

2,3,5,6-tetradeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)aniline has a molecular weight of 600.90 g/mol, XLogP of 12.46, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetradeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)aniline is sourced from PubChem (CID 168759250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).