N-[4-(5a,9a-dihydrodibenzothiophen-1-yl)phenyl]-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-5-naphthalen-1-yl-2-phenylaniline

C62H49NS — CID 170296405

About N-[4-(5a,9a-dihydrodibenzothiophen-1-yl)phenyl]-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-5-naphthalen-1-yl-2-phenylaniline

N-[4-(5a,9a-dihydrodibenzothiophen-1-yl)phenyl]-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-5-naphthalen-1-yl-2-phenylaniline (PubChem CID 170296405) has the molecular formula C62H49NS and a molecular weight of 840.15 g/mol. Its IUPAC name is N-[4-(5a,9a-dihydrodibenzothiophen-1-yl)phenyl]-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-5-naphthalen-1-yl-2-phenylaniline.

Molecular Properties

• Compound Name: N-[4-(5a,9a-dihydrodibenzothiophen-1-yl)phenyl]-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-5-naphthalen-1-yl-2-phenylaniline
• PubChem CID: 170296405
• Molecular Formula: C62H49NS
• Molecular Weight: 840.15 g/mol
• Exact Mass: 839.36
• IUPAC Name: N-[4-(5a,9a-dihydrodibenzothiophen-1-yl)phenyl]-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-5-naphthalen-1-yl-2-phenylaniline
• SMILES: C1=CC2Sc3cccc(-c4ccc(N(c5cc(-c6cccc7ccccc67)ccc5-c5ccccc5)c5ccccc5-c5cccc6cccc(C7CCCCC7)c56)cc4)c3C2C=C1
• InChI: InChI=1S/C62H49NS/c1-3-17-43(18-4-1)51-40-37-47(50-28-13-22-42-21-7-8-25-49(42)50)41-58(51)63(48-38-35-45(36-39-48)53-30-16-34-60-62(53)56-27-10-12-33-59(56)64-60)57-32-11-9-26-54(57)55-31-15-24-46-23-14-29-52(61(46)55)44-19-5-2-6-20-44/h1,3-4,7-18,21-41,44,56,59H,2,5-6,19-20H2
• InChIKey: JIFFDQHPGXJLAL-UHFFFAOYSA-N
• XLogP: 17.86
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.15
LogP ≤ 5	17.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[4-(5a,9a-dihydrodibenzothiophen-1-yl)phenyl]-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-5-naphthalen-1-yl-2-phenylaniline?

The IUPAC name of N-[4-(5a,9a-dihydrodibenzothiophen-1-yl)phenyl]-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-5-naphthalen-1-yl-2-phenylaniline (CID 170296405) is N-[4-(5a,9a-dihydrodibenzothiophen-1-yl)phenyl]-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-5-naphthalen-1-yl-2-phenylaniline.

What is the SMILES notation for N-[4-(5a,9a-dihydrodibenzothiophen-1-yl)phenyl]-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-5-naphthalen-1-yl-2-phenylaniline?

The canonical SMILES for N-[4-(5a,9a-dihydrodibenzothiophen-1-yl)phenyl]-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-5-naphthalen-1-yl-2-phenylaniline is C1=CC2Sc3cccc(-c4ccc(N(c5cc(-c6cccc7ccccc67)ccc5-c5ccccc5)c5ccccc5-c5cccc6cccc(C7CCCCC7)c56)cc4)c3C2C=C1.

What is the InChIKey of N-[4-(5a,9a-dihydrodibenzothiophen-1-yl)phenyl]-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-5-naphthalen-1-yl-2-phenylaniline?

The InChIKey is JIFFDQHPGXJLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H49NS/c1-3-17-43(18-4-1)51-40-37-47(50-28-13-22-42-21-7-8-25-49(42)50)41-58(51)63(48-38-35-45(36-39-48)53-30-16-34-60-62(53)56-27-10-12-33-59(56)64-60)57-32-11-9-26-54(57)55-31-15-24-46-23-14-29-52(61(46)55)44-19-5-2-6-20-44/h1,3-4,7-18,21-41,44,56,59H,2,5-6,19-20H2.

What are the key properties of N-[4-(5a,9a-dihydrodibenzothiophen-1-yl)phenyl]-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-5-naphthalen-1-yl-2-phenylaniline?

N-[4-(5a,9a-dihydrodibenzothiophen-1-yl)phenyl]-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-5-naphthalen-1-yl-2-phenylaniline has a molecular weight of 840.15 g/mol, XLogP of 17.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(5a,9a-dihydrodibenzothiophen-1-yl)phenyl]-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-5-naphthalen-1-yl-2-phenylaniline is sourced from PubChem (CID 170296405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).