2,3,4,5,6-pentadeuterio-N-[4-[3-[4-(N-(2,3,4,5,6-pentadeuteriophenyl)-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline

C54H40N2 — CID 121295016

About 2,3,4,5,6-pentadeuterio-N-[4-[3-[4-(N-(2,3,4,5,6-pentadeuteriophenyl)-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline

2,3,4,5,6-pentadeuterio-N-[4-[3-[4-(N-(2,3,4,5,6-pentadeuteriophenyl)-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline (PubChem CID 121295016) has the molecular formula C54H40N2 and a molecular weight of 726.99 g/mol. Its IUPAC name is 2,3,4,5,6-pentadeuterio-N-[4-[3-[4-(N-(2,3,4,5,6-pentadeuteriophenyl)-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentadeuterio-N-[4-[3-[4-(N-(2,3,4,5,6-pentadeuteriophenyl)-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
• PubChem CID: 121295016
• Molecular Formula: C54H40N2
• Molecular Weight: 726.99 g/mol
• Exact Mass: 726.38
• IUPAC Name: 2,3,4,5,6-pentadeuterio-N-[4-[3-[4-(N-(2,3,4,5,6-pentadeuteriophenyl)-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
• SMILES: [2H]c1c([2H])c([2H])c(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5c([2H])c([2H])c([2H])c([2H])c5[2H])cc4)c3)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C54H40N2/c1-5-14-41(15-6-1)43-24-32-51(33-25-43)55(49-20-9-3-10-21-49)53-36-28-45(29-37-53)47-18-13-19-48(40-47)46-30-38-54(39-31-46)56(50-22-11-4-12-23-50)52-34-26-44(27-35-52)42-16-7-2-8-17-42/h1-40H/i3D,4D,9D,10D,11D,12D,20D,21D,22D,23D
• InChIKey: FZQCDTUCRVASQQ-CJZRWPSMSA-N
• XLogP: 15.29
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.99
LogP ≤ 5	15.29
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-[3-[4-(N-(2,3,4,5,6-pentadeuteriophenyl)-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline?

The IUPAC name of 2,3,4,5,6-pentadeuterio-N-[4-[3-[4-(N-(2,3,4,5,6-pentadeuteriophenyl)-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline (CID 121295016) is 2,3,4,5,6-pentadeuterio-N-[4-[3-[4-(N-(2,3,4,5,6-pentadeuteriophenyl)-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline.

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

The canonical SMILES for 2,3,4,5,6-pentadeuterio-N-[4-[3-[4-(N-(2,3,4,5,6-pentadeuteriophenyl)-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline is [2H]c1c([2H])c([2H])c(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5c([2H])c([2H])c([2H])c([2H])c5[2H])cc4)c3)cc2)c([2H])c1[2H].

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

The InChIKey is FZQCDTUCRVASQQ-CJZRWPSMSA-N. The full InChI is InChI=1S/C54H40N2/c1-5-14-41(15-6-1)43-24-32-51(33-25-43)55(49-20-9-3-10-21-49)53-36-28-45(29-37-53)47-18-13-19-48(40-47)46-30-38-54(39-31-46)56(50-22-11-4-12-23-50)52-34-26-44(27-35-52)42-16-7-2-8-17-42/h1-40H/i3D,4D,9D,10D,11D,12D,20D,21D,22D,23D.

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

2,3,4,5,6-pentadeuterio-N-[4-[3-[4-(N-(2,3,4,5,6-pentadeuteriophenyl)-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline has a molecular weight of 726.99 g/mol, XLogP of 15.29, 10 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-[3-[4-(N-(2,3,4,5,6-pentadeuteriophenyl)-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 121295016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).