2,3,4,6-tetradeuterio-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anilino]phenyl]phenol

C36H27NO — CID 162782229

About 2,3,4,6-tetradeuterio-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anilino]phenyl]phenol

2,3,4,6-tetradeuterio-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anilino]phenyl]phenol (PubChem CID 162782229) has the molecular formula C36H27NO and a molecular weight of 503.70 g/mol. Its IUPAC name is 2,3,4,6-tetradeuterio-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anilino]phenyl]phenol.

Molecular Properties

• Compound Name: 2,3,4,6-tetradeuterio-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anilino]phenyl]phenol
• PubChem CID: 162782229
• Molecular Formula: C36H27NO
• Molecular Weight: 503.70 g/mol
• Exact Mass: 503.30
• IUPAC Name: 2,3,4,6-tetradeuterio-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anilino]phenyl]phenol
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc3)c3ccc(-c4c([2H])c([2H])c([2H])c(O)c4[2H])cc3)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C36H27NO/c38-36-13-7-12-32(26-36)31-18-24-35(25-19-31)37(33-20-14-29(15-21-33)27-8-3-1-4-9-27)34-22-16-30(17-23-34)28-10-5-2-6-11-28/h1-26,38H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,26D
• InChIKey: ZELFOWKOAMTJFA-ISBRLDSUSA-N
• XLogP: 9.86
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.70
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6-tetradeuterio-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anilino]phenyl]phenol?

The IUPAC name of 2,3,4,6-tetradeuterio-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anilino]phenyl]phenol (CID 162782229) is 2,3,4,6-tetradeuterio-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anilino]phenyl]phenol.

What is the SMILES notation for 2,3,4,6-tetradeuterio-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anilino]phenyl]phenol?

The canonical SMILES for 2,3,4,6-tetradeuterio-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anilino]phenyl]phenol is [2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc3)c3ccc(-c4c([2H])c([2H])c([2H])c(O)c4[2H])cc3)cc2)c([2H])c1[2H].

What is the InChIKey of 2,3,4,6-tetradeuterio-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anilino]phenyl]phenol?

The InChIKey is ZELFOWKOAMTJFA-ISBRLDSUSA-N. The full InChI is InChI=1S/C36H27NO/c38-36-13-7-12-32(26-36)31-18-24-35(25-19-31)37(33-20-14-29(15-21-33)27-8-3-1-4-9-27)34-22-16-30(17-23-34)28-10-5-2-6-11-28/h1-26,38H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,26D.

What are the key properties of 2,3,4,6-tetradeuterio-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anilino]phenyl]phenol?

2,3,4,6-tetradeuterio-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anilino]phenyl]phenol has a molecular weight of 503.70 g/mol, XLogP of 9.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,6-tetradeuterio-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anilino]phenyl]phenol is sourced from PubChem (CID 162782229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).