N-[3-(9b-methyl-4aH-dibenzofuran-2-yl)phenyl]-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-ylaniline

C59H47NO2 — CID 170300690

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

N-[3-(9b-methyl-4aH-dibenzofuran-2-yl)phenyl]-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-ylaniline (PubChem CID 170300690) has the molecular formula C59H47NO2 and a molecular weight of 802.03 g/mol. Its IUPAC name is N-[3-(9b-methyl-4aH-dibenzofuran-2-yl)phenyl]-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-ylaniline.

Molecular Properties

• Compound Name: N-[3-(9b-methyl-4aH-dibenzofuran-2-yl)phenyl]-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-ylaniline
• PubChem CID: 170300690
• Molecular Formula: C59H47NO2
• Molecular Weight: 802.03 g/mol
• Exact Mass: 801.36
• IUPAC Name: N-[3-(9b-methyl-4aH-dibenzofuran-2-yl)phenyl]-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-ylaniline
• SMILES: CC12C=C(c3cccc(N(c4ccccc4-c4cccc5cccc(C6CCCCC6)c45)c4ccccc4-c4cccc5oc6ccccc6c45)c3)C=CC1Oc1ccccc12
• InChI: InChI=1S/C59H47NO2/c1-59-38-42(35-36-56(59)62-54-33-12-8-29-50(54)59)41-21-13-22-43(37-41)60(52-31-10-6-24-46(52)48-28-16-34-55-58(48)49-25-7-11-32-53(49)61-55)51-30-9-5-23-45(51)47-27-15-20-40-19-14-26-44(57(40)47)39-17-3-2-4-18-39/h5-16,19-39,56H,2-4,17-18H2,1H3
• InChIKey: OJLLTACMJQWZHM-UHFFFAOYSA-N
• XLogP: 16.26
• TPSA: 25.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.03
LogP ≤ 5	16.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[3-(9b-methyl-4aH-dibenzofuran-2-yl)phenyl]-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-ylaniline (CID 170300690) is N-[3-(9b-methyl-4aH-dibenzofuran-2-yl)phenyl]-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-ylaniline.

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

The canonical SMILES for N-[3-(9b-methyl-4aH-dibenzofuran-2-yl)phenyl]-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-ylaniline is CC12C=C(c3cccc(N(c4ccccc4-c4cccc5cccc(C6CCCCC6)c45)c4ccccc4-c4cccc5oc6ccccc6c45)c3)C=CC1Oc1ccccc12.

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

The InChIKey is OJLLTACMJQWZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H47NO2/c1-59-38-42(35-36-56(59)62-54-33-12-8-29-50(54)59)41-21-13-22-43(37-41)60(52-31-10-6-24-46(52)48-28-16-34-55-58(48)49-25-7-11-32-53(49)61-55)51-30-9-5-23-45(51)47-27-15-20-40-19-14-26-44(57(40)47)39-17-3-2-4-18-39/h5-16,19-39,56H,2-4,17-18H2,1H3.

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

N-[3-(9b-methyl-4aH-dibenzofuran-2-yl)phenyl]-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-ylaniline has a molecular weight of 802.03 g/mol, XLogP of 16.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(9b-methyl-4aH-dibenzofuran-2-yl)phenyl]-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-ylaniline is sourced from PubChem (CID 170300690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).