3,5-ditert-butyl-N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline

C57H53N — CID 170291554

About 3,5-ditert-butyl-N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline

3,5-ditert-butyl-N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline (PubChem CID 170291554) has the molecular formula C57H53N and a molecular weight of 752.06 g/mol. Its IUPAC name is 3,5-ditert-butyl-N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 3,5-ditert-butyl-N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
• PubChem CID: 170291554
• Molecular Formula: C57H53N
• Molecular Weight: 752.06 g/mol
• Exact Mass: 751.42
• IUPAC Name: 3,5-ditert-butyl-N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
• SMILES: CC(C)(C)c1cc(N(c2ccccc2-c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccccc2-c2cccc3cccc(-c4ccccc4)c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C57H53N/c1-55(2,3)41-35-42(56(4,5)6)37-43(36-41)58(52-30-16-13-24-44(52)40-32-33-47-46-25-12-15-29-50(46)57(7,8)51(47)34-40)53-31-17-14-26-48(53)49-28-19-23-39-22-18-27-45(54(39)49)38-20-10-9-11-21-38/h9-37H,1-8H3
• InChIKey: YZENJUXUESTHSR-UHFFFAOYSA-N
• XLogP: 16.21
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.06
LogP ≤ 5	16.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline?

The IUPAC name of 3,5-ditert-butyl-N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline (CID 170291554) is 3,5-ditert-butyl-N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline.

What is the SMILES notation for 3,5-ditert-butyl-N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline?

The canonical SMILES for 3,5-ditert-butyl-N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline is CC(C)(C)c1cc(N(c2ccccc2-c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccccc2-c2cccc3cccc(-c4ccccc4)c23)cc(C(C)(C)C)c1.

What is the InChIKey of 3,5-ditert-butyl-N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline?

The InChIKey is YZENJUXUESTHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H53N/c1-55(2,3)41-35-42(56(4,5)6)37-43(36-41)58(52-30-16-13-24-44(52)40-32-33-47-46-25-12-15-29-50(46)57(7,8)51(47)34-40)53-31-17-14-26-48(53)49-28-19-23-39-22-18-27-45(54(39)49)38-20-10-9-11-21-38/h9-37H,1-8H3.

What are the key properties of 3,5-ditert-butyl-N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline?

3,5-ditert-butyl-N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline has a molecular weight of 752.06 g/mol, XLogP of 16.21, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-ditert-butyl-N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline is sourced from PubChem (CID 170291554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).