2-(9-cyclohexa-1,5-dien-1-ylcarbazol-2-yl)-N-[2-(3,5-ditert-butylphenyl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline

C66H58N2 — CID 170297166

About 2-(9-cyclohexa-1,5-dien-1-ylcarbazol-2-yl)-N-[2-(3,5-ditert-butylphenyl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline

2-(9-cyclohexa-1,5-dien-1-ylcarbazol-2-yl)-N-[2-(3,5-ditert-butylphenyl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline (PubChem CID 170297166) has the molecular formula C66H58N2 and a molecular weight of 879.20 g/mol. Its IUPAC name is 2-(9-cyclohexa-1,5-dien-1-ylcarbazol-2-yl)-N-[2-(3,5-ditert-butylphenyl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 2-(9-cyclohexa-1,5-dien-1-ylcarbazol-2-yl)-N-[2-(3,5-ditert-butylphenyl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
• PubChem CID: 170297166
• Molecular Formula: C66H58N2
• Molecular Weight: 879.20 g/mol
• Exact Mass: 878.46
• IUPAC Name: 2-(9-cyclohexa-1,5-dien-1-ylcarbazol-2-yl)-N-[2-(3,5-ditert-butylphenyl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
• SMILES: CC(C)(C)c1cc(-c2ccccc2N(c2ccccc2-c2ccc3c4ccccc4n(C4=CCCC=C4)c3c2)c2ccccc2-c2cccc3cccc(-c4ccccc4)c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C66H58N2/c1-65(2,3)49-41-48(42-50(44-49)66(4,5)6)53-30-14-18-36-60(53)68(62-38-20-16-32-56(62)58-34-22-26-46-25-21-33-54(64(46)58)45-23-9-7-10-24-45)59-35-17-13-29-52(59)47-39-40-57-55-31-15-19-37-61(55)67(63(57)43-47)51-27-11-8-12-28-51/h7,9-11,13-44H,8,12H2,1-6H3
• InChIKey: QSIJDTQRFDVAMJ-UHFFFAOYSA-N
• XLogP: 18.87
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.20
LogP ≤ 5	18.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 2-(9-cyclohexa-1,5-dien-1-ylcarbazol-2-yl)-N-[2-(3,5-ditert-butylphenyl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline (CID 170297166) is 2-(9-cyclohexa-1,5-dien-1-ylcarbazol-2-yl)-N-[2-(3,5-ditert-butylphenyl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline.

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

The canonical SMILES for 2-(9-cyclohexa-1,5-dien-1-ylcarbazol-2-yl)-N-[2-(3,5-ditert-butylphenyl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline is CC(C)(C)c1cc(-c2ccccc2N(c2ccccc2-c2ccc3c4ccccc4n(C4=CCCC=C4)c3c2)c2ccccc2-c2cccc3cccc(-c4ccccc4)c23)cc(C(C)(C)C)c1.

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

The InChIKey is QSIJDTQRFDVAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H58N2/c1-65(2,3)49-41-48(42-50(44-49)66(4,5)6)53-30-14-18-36-60(53)68(62-38-20-16-32-56(62)58-34-22-26-46-25-21-33-54(64(46)58)45-23-9-7-10-24-45)59-35-17-13-29-52(59)47-39-40-57-55-31-15-19-37-61(55)67(63(57)43-47)51-27-11-8-12-28-51/h7,9-11,13-44H,8,12H2,1-6H3.

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

2-(9-cyclohexa-1,5-dien-1-ylcarbazol-2-yl)-N-[2-(3,5-ditert-butylphenyl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline has a molecular weight of 879.20 g/mol, XLogP of 18.87, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9-cyclohexa-1,5-dien-1-ylcarbazol-2-yl)-N-[2-(3,5-ditert-butylphenyl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline is sourced from PubChem (CID 170297166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).