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

C61H45N — CID 171451310

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

2,3,5,6-tetradeuterio-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline (PubChem CID 171451310) has the molecular formula C61H45N and a molecular weight of 805.12 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
• PubChem CID: 171451310
• Molecular Formula: C61H45N
• Molecular Weight: 805.12 g/mol
• Exact Mass: 804.44
• IUPAC Name: 2,3,5,6-tetradeuterio-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c([2H])c([2H])c(N(c4ccc(-c5cccc(-c6ccc7ccccc7c6)c5)cc4)c4ccc(-c5cccc6c5C(C)(C)c5ccccc5-6)cc4)c([2H])c3[2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C61H45N/c1-61(2)59-21-9-8-18-57(59)58-20-11-19-56(60(58)61)48-32-38-55(39-33-48)62(53-34-28-46(29-35-53)45-24-22-44(23-25-45)42-12-4-3-5-13-42)54-36-30-47(31-37-54)50-16-10-17-51(40-50)52-27-26-43-14-6-7-15-49(43)41-52/h3-41H,1-2H3/i3D,4D,5D,12D,13D,22D,23D,24D,25D,28D,29D,34D,35D
• InChIKey: JLQWRYUXAKMBSX-HLQUTGFHSA-N
• XLogP: 16.95
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.12
LogP ≤ 5	16.95
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-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline (CID 171451310) is 2,3,5,6-tetradeuterio-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c([2H])c([2H])c(N(c4ccc(-c5cccc(-c6ccc7ccccc7c6)c5)cc4)c4ccc(-c5cccc6c5C(C)(C)c5ccccc5-6)cc4)c([2H])c3[2H])c([2H])c2[2H])c([2H])c1[2H].

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

The InChIKey is JLQWRYUXAKMBSX-HLQUTGFHSA-N. The full InChI is InChI=1S/C61H45N/c1-61(2)59-21-9-8-18-57(59)58-20-11-19-56(60(58)61)48-32-38-55(39-33-48)62(53-34-28-46(29-35-53)45-24-22-44(23-25-45)42-12-4-3-5-13-42)54-36-30-47(31-37-54)50-16-10-17-51(40-50)52-27-26-43-14-6-7-15-49(43)41-52/h3-41H,1-2H3/i3D,4D,5D,12D,13D,22D,23D,24D,25D,28D,29D,34D,35D.

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

2,3,5,6-tetradeuterio-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline has a molecular weight of 805.12 g/mol, XLogP of 16.95, 8 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-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline is sourced from PubChem (CID 171451310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).