N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline

C64H42N2S — CID 170298651

About N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline

N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline (PubChem CID 170298651) has the molecular formula C64H42N2S and a molecular weight of 871.12 g/mol. Its IUPAC name is N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline.

Molecular Properties

• Compound Name: N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline
• PubChem CID: 170298651
• Molecular Formula: C64H42N2S
• Molecular Weight: 871.12 g/mol
• Exact Mass: 870.31
• IUPAC Name: N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline
• SMILES: c1ccc(-c2cccc3cccc(-c4ccccc4N(c4cccc(-c5cccc6sc7ccccc7c56)c4)c4cccc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)c4)c23)cc1
• InChI: InChI=1S/C64H42N2S/c1-3-19-43(20-4-1)50-32-15-21-44-22-16-35-55(62(44)50)53-29-7-10-37-58(53)65(48-27-13-23-45(41-48)51-33-18-40-61-63(51)57-31-9-12-39-60(57)67-61)49-28-14-24-46(42-49)52-34-17-36-56-54-30-8-11-38-59(54)66(64(52)56)47-25-5-2-6-26-47/h1-42H
• InChIKey: WWCFXTYRKMHKSL-UHFFFAOYSA-N
• XLogP: 18.44
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.12
LogP ≤ 5	18.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline?

The IUPAC name of N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline (CID 170298651) is N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline.

What is the SMILES notation for N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline?

The canonical SMILES for N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline is c1ccc(-c2cccc3cccc(-c4ccccc4N(c4cccc(-c5cccc6sc7ccccc7c56)c4)c4cccc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)c4)c23)cc1.

What is the InChIKey of N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline?

The InChIKey is WWCFXTYRKMHKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N2S/c1-3-19-43(20-4-1)50-32-15-21-44-22-16-35-55(62(44)50)53-29-7-10-37-58(53)65(48-27-13-23-45(41-48)51-33-18-40-61-63(51)57-31-9-12-39-60(57)67-61)49-28-14-24-46(42-49)52-34-17-36-56-54-30-8-11-38-59(54)66(64(52)56)47-25-5-2-6-26-47/h1-42H.

What are the key properties of N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline?

N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline has a molecular weight of 871.12 g/mol, XLogP of 18.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline is sourced from PubChem (CID 170298651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).