2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline

C₆₆H₄₅NOS — CID 177121581

About 2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline

2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline (PubChem CID 177121581) has the molecular formula C₆₆H₄₅NOS and a molecular weight of 900.16 g/mol. Its IUPAC name is 2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline.

Molecular Properties

• Compound Name: 2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline
• PubChem CID: 177121581
• Molecular Formula: C₆₆H₄₅NOS
• Molecular Weight: 900.16 g/mol
• Exact Mass: 899.32
• IUPAC Name: 2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline
• SMILES: COc1ccc(-c2ccc(N(c3ccc(-c4cccc5c4sc4c6ccccc6ccc54)cc3)c3ccccc3-c3ccc4c(c3)-c3ccccc3C4(c3ccccc3)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C66H45NOS/c1-68-53-39-31-45(32-40-53)44-27-35-51(36-28-44)67(52-37-29-47(30-38-52)56-23-14-24-58-59-41-33-46-15-8-9-21-55(46)65(59)69-64(56)58)63-26-13-11-20-54(63)48-34-42-62-60(43-48)57-22-10-12-25-61(57)66(62,49-16-4-2-5-17-49)50-18-6-3-7-19-50/h2-43H,1H3
• InChIKey: UEVCYQYQFPULQE-UHFFFAOYSA-N
• XLogP: 18.05
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.16
LogP ≤ 5	18.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline?

The IUPAC name of 2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline (CID 177121581) is 2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline.

What is the SMILES notation for 2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline?

The canonical SMILES for 2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline is COc1ccc(-c2ccc(N(c3ccc(-c4cccc5c4sc4c6ccccc6ccc54)cc3)c3ccccc3-c3ccc4c(c3)-c3ccccc3C4(c3ccccc3)c3ccccc3)cc2)cc1.

What is the InChIKey of 2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline?

The InChIKey is UEVCYQYQFPULQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H45NOS/c1-68-53-39-31-45(32-40-53)44-27-35-51(36-28-44)67(52-37-29-47(30-38-52)56-23-14-24-58-59-41-33-46-15-8-9-21-55(46)65(59)69-64(56)58)63-26-13-11-20-54(63)48-34-42-62-60(43-48)57-22-10-12-25-61(57)66(62,49-16-4-2-5-17-49)50-18-6-3-7-19-50/h2-43H,1H3.

What are the key properties of 2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline?

2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline has a molecular weight of 900.16 g/mol, XLogP of 18.05, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline is sourced from PubChem (CID 177121581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177121581 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.