2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(9,9-dimethylfluoren-1-yl)phenyl]aniline

C55H41N — CID 171452730

About 2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(9,9-dimethylfluoren-1-yl)phenyl]aniline

2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(9,9-dimethylfluoren-1-yl)phenyl]aniline (PubChem CID 171452730) has the molecular formula C55H41N and a molecular weight of 723.99 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(9,9-dimethylfluoren-1-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(9,9-dimethylfluoren-1-yl)phenyl]aniline
• PubChem CID: 171452730
• Molecular Formula: C55H41N
• Molecular Weight: 723.99 g/mol
• Exact Mass: 723.37
• IUPAC Name: 2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(9,9-dimethylfluoren-1-yl)phenyl]aniline
• SMILES: [2H]c1c([2H])c(N(c2ccc(-c3ccccc3)cc2)c2c([2H])c([2H])c(-c3cccc4c3C(C)(C)c3ccccc3-4)c([2H])c2[2H])c([2H])c([2H])c1-c1cccc(-c2cccc3ccccc23)c1
• InChI: InChI=1S/C55H41N/c1-55(2)53-24-9-8-20-51(53)52-23-12-22-50(54(52)55)42-29-35-47(36-30-42)56(45-31-25-39(26-32-45)38-13-4-3-5-14-38)46-33-27-40(28-34-46)43-17-10-18-44(37-43)49-21-11-16-41-15-6-7-19-48(41)49/h3-37H,1-2H3/i27D,28D,29D,30D,33D,34D,35D,36D
• InChIKey: PGDIBNDANWUZKJ-NGKNFPSBSA-N
• XLogP: 15.28
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.99
LogP ≤ 5	15.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(9,9-dimethylfluoren-1-yl)phenyl]aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(9,9-dimethylfluoren-1-yl)phenyl]aniline (CID 171452730) is 2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(9,9-dimethylfluoren-1-yl)phenyl]aniline.

What is the SMILES notation for 2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(9,9-dimethylfluoren-1-yl)phenyl]aniline?

The canonical SMILES for 2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(9,9-dimethylfluoren-1-yl)phenyl]aniline is [2H]c1c([2H])c(N(c2ccc(-c3ccccc3)cc2)c2c([2H])c([2H])c(-c3cccc4c3C(C)(C)c3ccccc3-4)c([2H])c2[2H])c([2H])c([2H])c1-c1cccc(-c2cccc3ccccc23)c1.

What is the InChIKey of 2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(9,9-dimethylfluoren-1-yl)phenyl]aniline?

The InChIKey is PGDIBNDANWUZKJ-NGKNFPSBSA-N. The full InChI is InChI=1S/C55H41N/c1-55(2)53-24-9-8-20-51(53)52-23-12-22-50(54(52)55)42-29-35-47(36-30-42)56(45-31-25-39(26-32-45)38-13-4-3-5-14-38)46-33-27-40(28-34-46)43-17-10-18-44(37-43)49-21-11-16-41-15-6-7-19-48(41)49/h3-37H,1-2H3/i27D,28D,29D,30D,33D,34D,35D,36D.

What are the key properties of 2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(9,9-dimethylfluoren-1-yl)phenyl]aniline?

2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(9,9-dimethylfluoren-1-yl)phenyl]aniline has a molecular weight of 723.99 g/mol, XLogP of 15.28, 7 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-4-(3-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(9,9-dimethylfluoren-1-yl)phenyl]aniline is sourced from PubChem (CID 171452730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).