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

C61H45N — CID 171451556

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

2,3,5,6-tetradeuterio-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-4-(3-naphthalen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline (PubChem CID 171451556) has the molecular formula C61H45N and a molecular weight of 796.06 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-4-(3-naphthalen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-4-(3-naphthalen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
• PubChem CID: 171451556
• Molecular Formula: C61H45N
• Molecular Weight: 796.06 g/mol
• Exact Mass: 795.38
• IUPAC Name: 2,3,5,6-tetradeuterio-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-4-(3-naphthalen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
• SMILES: [2H]c1c([2H])c(N(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccc(-c3cccc4c3C(C)(C)c3ccccc3-4)cc2)c([2H])c([2H])c1-c1cccc(-c2ccc3ccccc3c2)c1
• 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/i30D,31D,36D,37D
• InChIKey: JLQWRYUXAKMBSX-IWEUQBTESA-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	796.06
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]-4-(3-naphthalen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-4-(3-naphthalen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline (CID 171451556) is 2,3,5,6-tetradeuterio-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-4-(3-naphthalen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-4-(3-naphthalen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline is [2H]c1c([2H])c(N(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccc(-c3cccc4c3C(C)(C)c3ccccc3-4)cc2)c([2H])c([2H])c1-c1cccc(-c2ccc3ccccc3c2)c1.

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

The InChIKey is JLQWRYUXAKMBSX-IWEUQBTESA-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/i30D,31D,36D,37D.

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

2,3,5,6-tetradeuterio-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-4-(3-naphthalen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline has a molecular weight of 796.06 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]-4-(3-naphthalen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 171451556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).