N-[4-(4a,9b-dihydrodibenzothiophen-4-yl)phenyl]-N-[3-(9b-methyl-4aH-dibenzofuran-2-yl)phenyl]-2-(8-cyclohexylnaphthalen-1-yl)aniline

C59H49NOS — CID 170300761

About N-[4-(4a,9b-dihydrodibenzothiophen-4-yl)phenyl]-N-[3-(9b-methyl-4aH-dibenzofuran-2-yl)phenyl]-2-(8-cyclohexylnaphthalen-1-yl)aniline

N-[4-(4a,9b-dihydrodibenzothiophen-4-yl)phenyl]-N-[3-(9b-methyl-4aH-dibenzofuran-2-yl)phenyl]-2-(8-cyclohexylnaphthalen-1-yl)aniline (PubChem CID 170300761) has the molecular formula C59H49NOS and a molecular weight of 820.11 g/mol. Its IUPAC name is N-[4-(4a,9b-dihydrodibenzothiophen-4-yl)phenyl]-N-[3-(9b-methyl-4aH-dibenzofuran-2-yl)phenyl]-2-(8-cyclohexylnaphthalen-1-yl)aniline.

Molecular Properties

• Compound Name: N-[4-(4a,9b-dihydrodibenzothiophen-4-yl)phenyl]-N-[3-(9b-methyl-4aH-dibenzofuran-2-yl)phenyl]-2-(8-cyclohexylnaphthalen-1-yl)aniline
• PubChem CID: 170300761
• Molecular Formula: C59H49NOS
• Molecular Weight: 820.11 g/mol
• Exact Mass: 819.35
• IUPAC Name: N-[4-(4a,9b-dihydrodibenzothiophen-4-yl)phenyl]-N-[3-(9b-methyl-4aH-dibenzofuran-2-yl)phenyl]-2-(8-cyclohexylnaphthalen-1-yl)aniline
• SMILES: CC12C=C(c3cccc(N(c4ccc(C5=CC=CC6c7ccccc7SC56)cc4)c4ccccc4-c4cccc5cccc(C6CCCCC6)c45)c3)C=CC1Oc1ccccc12
• InChI: InChI=1S/C59H49NOS/c1-59-38-43(33-36-56(59)61-54-29-9-7-27-52(54)59)42-19-11-20-45(37-42)60(44-34-31-40(32-35-44)47-24-14-26-51-49-22-6-10-30-55(49)62-58(47)51)53-28-8-5-21-48(53)50-25-13-18-41-17-12-23-46(57(41)50)39-15-3-2-4-16-39/h5-14,17-39,51,56,58H,2-4,15-16H2,1H3
• InChIKey: FSKGVRDQSIBTIQ-UHFFFAOYSA-N
• XLogP: 15.91
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.11
LogP ≤ 5	15.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-(4a,9b-dihydrodibenzothiophen-4-yl)phenyl]-N-[3-(9b-methyl-4aH-dibenzofuran-2-yl)phenyl]-2-(8-cyclohexylnaphthalen-1-yl)aniline?

The IUPAC name of N-[4-(4a,9b-dihydrodibenzothiophen-4-yl)phenyl]-N-[3-(9b-methyl-4aH-dibenzofuran-2-yl)phenyl]-2-(8-cyclohexylnaphthalen-1-yl)aniline (CID 170300761) is N-[4-(4a,9b-dihydrodibenzothiophen-4-yl)phenyl]-N-[3-(9b-methyl-4aH-dibenzofuran-2-yl)phenyl]-2-(8-cyclohexylnaphthalen-1-yl)aniline.

What is the SMILES notation for N-[4-(4a,9b-dihydrodibenzothiophen-4-yl)phenyl]-N-[3-(9b-methyl-4aH-dibenzofuran-2-yl)phenyl]-2-(8-cyclohexylnaphthalen-1-yl)aniline?

The canonical SMILES for N-[4-(4a,9b-dihydrodibenzothiophen-4-yl)phenyl]-N-[3-(9b-methyl-4aH-dibenzofuran-2-yl)phenyl]-2-(8-cyclohexylnaphthalen-1-yl)aniline is CC12C=C(c3cccc(N(c4ccc(C5=CC=CC6c7ccccc7SC56)cc4)c4ccccc4-c4cccc5cccc(C6CCCCC6)c45)c3)C=CC1Oc1ccccc12.

What is the InChIKey of N-[4-(4a,9b-dihydrodibenzothiophen-4-yl)phenyl]-N-[3-(9b-methyl-4aH-dibenzofuran-2-yl)phenyl]-2-(8-cyclohexylnaphthalen-1-yl)aniline?

The InChIKey is FSKGVRDQSIBTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H49NOS/c1-59-38-43(33-36-56(59)61-54-29-9-7-27-52(54)59)42-19-11-20-45(37-42)60(44-34-31-40(32-35-44)47-24-14-26-51-49-22-6-10-30-55(49)62-58(47)51)53-28-8-5-21-48(53)50-25-13-18-41-17-12-23-46(57(41)50)39-15-3-2-4-16-39/h5-14,17-39,51,56,58H,2-4,15-16H2,1H3.

What are the key properties of N-[4-(4a,9b-dihydrodibenzothiophen-4-yl)phenyl]-N-[3-(9b-methyl-4aH-dibenzofuran-2-yl)phenyl]-2-(8-cyclohexylnaphthalen-1-yl)aniline?

N-[4-(4a,9b-dihydrodibenzothiophen-4-yl)phenyl]-N-[3-(9b-methyl-4aH-dibenzofuran-2-yl)phenyl]-2-(8-cyclohexylnaphthalen-1-yl)aniline has a molecular weight of 820.11 g/mol, XLogP of 15.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4a,9b-dihydrodibenzothiophen-4-yl)phenyl]-N-[3-(9b-methyl-4aH-dibenzofuran-2-yl)phenyl]-2-(8-cyclohexylnaphthalen-1-yl)aniline is sourced from PubChem (CID 170300761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).