N-[3-(9a-methyl-5aH-dibenzofuran-1-yl)phenyl]-2-dibenzofuran-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline

C59H41NO2 — CID 170300309

About N-[3-(9a-methyl-5aH-dibenzofuran-1-yl)phenyl]-2-dibenzofuran-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline

N-[3-(9a-methyl-5aH-dibenzofuran-1-yl)phenyl]-2-dibenzofuran-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline (PubChem CID 170300309) has the molecular formula C59H41NO2 and a molecular weight of 795.98 g/mol. Its IUPAC name is N-[3-(9a-methyl-5aH-dibenzofuran-1-yl)phenyl]-2-dibenzofuran-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline.

Molecular Properties

• Compound Name: N-[3-(9a-methyl-5aH-dibenzofuran-1-yl)phenyl]-2-dibenzofuran-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
• PubChem CID: 170300309
• Molecular Formula: C59H41NO2
• Molecular Weight: 795.98 g/mol
• Exact Mass: 795.31
• IUPAC Name: N-[3-(9a-methyl-5aH-dibenzofuran-1-yl)phenyl]-2-dibenzofuran-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
• SMILES: CC12C=CC=CC1Oc1cccc(-c3cccc(N(c4ccccc4-c4cccc5cccc(-c6ccccc6)c45)c4ccccc4-c4cccc5oc6ccccc6c45)c3)c12
• InChI: InChI=1S/C59H41NO2/c1-59-37-12-11-36-55(59)62-54-35-16-28-44(58(54)59)41-22-13-23-42(38-41)60(51-32-9-6-25-46(51)48-30-17-34-53-57(48)49-26-7-10-33-52(49)61-53)50-31-8-5-24-45(50)47-29-15-21-40-20-14-27-43(56(40)47)39-18-3-2-4-19-39/h2-38,55H,1H3
• InChIKey: DCOPIOGCVXOSEH-UHFFFAOYSA-N
• XLogP: 16.02
• 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	795.98
LogP ≤ 5	16.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3-(9a-methyl-5aH-dibenzofuran-1-yl)phenyl]-2-dibenzofuran-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline?

The IUPAC name of N-[3-(9a-methyl-5aH-dibenzofuran-1-yl)phenyl]-2-dibenzofuran-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline (CID 170300309) is N-[3-(9a-methyl-5aH-dibenzofuran-1-yl)phenyl]-2-dibenzofuran-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline.

What is the SMILES notation for N-[3-(9a-methyl-5aH-dibenzofuran-1-yl)phenyl]-2-dibenzofuran-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline?

The canonical SMILES for N-[3-(9a-methyl-5aH-dibenzofuran-1-yl)phenyl]-2-dibenzofuran-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline is CC12C=CC=CC1Oc1cccc(-c3cccc(N(c4ccccc4-c4cccc5cccc(-c6ccccc6)c45)c4ccccc4-c4cccc5oc6ccccc6c45)c3)c12.

What is the InChIKey of N-[3-(9a-methyl-5aH-dibenzofuran-1-yl)phenyl]-2-dibenzofuran-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline?

The InChIKey is DCOPIOGCVXOSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H41NO2/c1-59-37-12-11-36-55(59)62-54-35-16-28-44(58(54)59)41-22-13-23-42(38-41)60(51-32-9-6-25-46(51)48-30-17-34-53-57(48)49-26-7-10-33-52(49)61-53)50-31-8-5-24-45(50)47-29-15-21-40-20-14-27-43(56(40)47)39-18-3-2-4-19-39/h2-38,55H,1H3.

What are the key properties of N-[3-(9a-methyl-5aH-dibenzofuran-1-yl)phenyl]-2-dibenzofuran-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline?

N-[3-(9a-methyl-5aH-dibenzofuran-1-yl)phenyl]-2-dibenzofuran-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline has a molecular weight of 795.98 g/mol, XLogP of 16.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(9a-methyl-5aH-dibenzofuran-1-yl)phenyl]-2-dibenzofuran-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline is sourced from PubChem (CID 170300309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).