5-tert-butyl-2-cyclohexa-1,5-dien-1-yl-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzofuran-3-ylphenyl)aniline

C56H51NO — CID 170295873

About 5-tert-butyl-2-cyclohexa-1,5-dien-1-yl-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzofuran-3-ylphenyl)aniline

5-tert-butyl-2-cyclohexa-1,5-dien-1-yl-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzofuran-3-ylphenyl)aniline (PubChem CID 170295873) has the molecular formula C56H51NO and a molecular weight of 754.03 g/mol. Its IUPAC name is 5-tert-butyl-2-cyclohexa-1,5-dien-1-yl-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzofuran-3-ylphenyl)aniline.

Molecular Properties

• Compound Name: 5-tert-butyl-2-cyclohexa-1,5-dien-1-yl-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzofuran-3-ylphenyl)aniline
• PubChem CID: 170295873
• Molecular Formula: C56H51NO
• Molecular Weight: 754.03 g/mol
• Exact Mass: 753.40
• IUPAC Name: 5-tert-butyl-2-cyclohexa-1,5-dien-1-yl-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzofuran-3-ylphenyl)aniline
• SMILES: CC(C)(C)c1ccc(C2=CCCC=C2)c(N(c2cccc(-c3ccc4c(c3)oc3ccccc34)c2)c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)c1
• InChI: InChI=1S/C56H51NO/c1-56(2,3)43-32-34-45(38-17-6-4-7-18-38)52(37-43)57(44-24-14-23-41(35-44)42-31-33-49-48-26-11-13-30-53(48)58-54(49)36-42)51-29-12-10-25-47(51)50-28-16-22-40-21-15-27-46(55(40)50)39-19-8-5-9-20-39/h6,10-18,21-37,39H,4-5,7-9,19-20H2,1-3H3
• InChIKey: WGIXRGFKMLIDQG-UHFFFAOYSA-N
• XLogP: 16.62
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.03
LogP ≤ 5	16.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-cyclohexa-1,5-dien-1-yl-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzofuran-3-ylphenyl)aniline?

The IUPAC name of 5-tert-butyl-2-cyclohexa-1,5-dien-1-yl-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzofuran-3-ylphenyl)aniline (CID 170295873) is 5-tert-butyl-2-cyclohexa-1,5-dien-1-yl-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzofuran-3-ylphenyl)aniline.

What is the SMILES notation for 5-tert-butyl-2-cyclohexa-1,5-dien-1-yl-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzofuran-3-ylphenyl)aniline?

The canonical SMILES for 5-tert-butyl-2-cyclohexa-1,5-dien-1-yl-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzofuran-3-ylphenyl)aniline is CC(C)(C)c1ccc(C2=CCCC=C2)c(N(c2cccc(-c3ccc4c(c3)oc3ccccc34)c2)c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)c1.

What is the InChIKey of 5-tert-butyl-2-cyclohexa-1,5-dien-1-yl-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzofuran-3-ylphenyl)aniline?

The InChIKey is WGIXRGFKMLIDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H51NO/c1-56(2,3)43-32-34-45(38-17-6-4-7-18-38)52(37-43)57(44-24-14-23-41(35-44)42-31-33-49-48-26-11-13-30-53(48)58-54(49)36-42)51-29-12-10-25-47(51)50-28-16-22-40-21-15-27-46(55(40)50)39-19-8-5-9-20-39/h6,10-18,21-37,39H,4-5,7-9,19-20H2,1-3H3.

What are the key properties of 5-tert-butyl-2-cyclohexa-1,5-dien-1-yl-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzofuran-3-ylphenyl)aniline?

5-tert-butyl-2-cyclohexa-1,5-dien-1-yl-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzofuran-3-ylphenyl)aniline has a molecular weight of 754.03 g/mol, XLogP of 16.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-2-cyclohexa-1,5-dien-1-yl-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzofuran-3-ylphenyl)aniline is sourced from PubChem (CID 170295873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).