2-(4-tert-butylphenyl)-N-(4-dibenzofuran-4-ylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)cyclohexa-2,4-dien-1-yl]aniline

C56H45NO — CID 170294513

About 2-(4-tert-butylphenyl)-N-(4-dibenzofuran-4-ylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)cyclohexa-2,4-dien-1-yl]aniline

2-(4-tert-butylphenyl)-N-(4-dibenzofuran-4-ylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)cyclohexa-2,4-dien-1-yl]aniline (PubChem CID 170294513) has the molecular formula C56H45NO and a molecular weight of 747.98 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-(4-dibenzofuran-4-ylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)cyclohexa-2,4-dien-1-yl]aniline.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-N-(4-dibenzofuran-4-ylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)cyclohexa-2,4-dien-1-yl]aniline
• PubChem CID: 170294513
• Molecular Formula: C56H45NO
• Molecular Weight: 747.98 g/mol
• Exact Mass: 747.35
• IUPAC Name: 2-(4-tert-butylphenyl)-N-(4-dibenzofuran-4-ylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)cyclohexa-2,4-dien-1-yl]aniline
• SMILES: CC(C)(C)c1ccc(-c2ccccc2N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)C2CC=CC=C2c2cccc3cccc(-c4ccccc4)c23)cc1
• InChI: InChI=1S/C56H45NO/c1-56(2,3)42-34-30-39(31-35-42)44-20-7-10-27-51(44)57(43-36-32-40(33-37-43)46-24-15-26-50-48-22-9-12-29-53(48)58-55(46)50)52-28-11-8-21-47(52)49-25-14-19-41-18-13-23-45(54(41)49)38-16-5-4-6-17-38/h4-27,29-37,52H,28H2,1-3H3
• InChIKey: DBBPXYRWGGAABA-UHFFFAOYSA-N
• XLogP: 15.59
• 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	747.98
LogP ≤ 5	15.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-(4-dibenzofuran-4-ylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)cyclohexa-2,4-dien-1-yl]aniline?

The IUPAC name of 2-(4-tert-butylphenyl)-N-(4-dibenzofuran-4-ylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)cyclohexa-2,4-dien-1-yl]aniline (CID 170294513) is 2-(4-tert-butylphenyl)-N-(4-dibenzofuran-4-ylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)cyclohexa-2,4-dien-1-yl]aniline.

What is the SMILES notation for 2-(4-tert-butylphenyl)-N-(4-dibenzofuran-4-ylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)cyclohexa-2,4-dien-1-yl]aniline?

The canonical SMILES for 2-(4-tert-butylphenyl)-N-(4-dibenzofuran-4-ylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)cyclohexa-2,4-dien-1-yl]aniline is CC(C)(C)c1ccc(-c2ccccc2N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)C2CC=CC=C2c2cccc3cccc(-c4ccccc4)c23)cc1.

What is the InChIKey of 2-(4-tert-butylphenyl)-N-(4-dibenzofuran-4-ylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)cyclohexa-2,4-dien-1-yl]aniline?

The InChIKey is DBBPXYRWGGAABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H45NO/c1-56(2,3)42-34-30-39(31-35-42)44-20-7-10-27-51(44)57(43-36-32-40(33-37-43)46-24-15-26-50-48-22-9-12-29-53(48)58-55(46)50)52-28-11-8-21-47(52)49-25-14-19-41-18-13-23-45(54(41)49)38-16-5-4-6-17-38/h4-27,29-37,52H,28H2,1-3H3.

What are the key properties of 2-(4-tert-butylphenyl)-N-(4-dibenzofuran-4-ylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)cyclohexa-2,4-dien-1-yl]aniline?

2-(4-tert-butylphenyl)-N-(4-dibenzofuran-4-ylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)cyclohexa-2,4-dien-1-yl]aniline has a molecular weight of 747.98 g/mol, XLogP of 15.59, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-N-(4-dibenzofuran-4-ylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)cyclohexa-2,4-dien-1-yl]aniline is sourced from PubChem (CID 170294513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).