N-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]dibenzofuran-3-amine

C60H51NO2 — CID 170300188

About N-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]dibenzofuran-3-amine

N-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]dibenzofuran-3-amine (PubChem CID 170300188) has the molecular formula C60H51NO2 and a molecular weight of 818.07 g/mol. Its IUPAC name is N-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]dibenzofuran-3-amine.

Molecular Properties

• Compound Name: N-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]dibenzofuran-3-amine
• PubChem CID: 170300188
• Molecular Formula: C60H51NO2
• Molecular Weight: 818.07 g/mol
• Exact Mass: 817.39
• IUPAC Name: N-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]dibenzofuran-3-amine
• SMILES: CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4cccc(-c5ccc6c(c5)OC5C=CC=CC65)c4)c4ccc5c(c4)oc4ccccc45)c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C60H51NO2/c1-59(2,3)42-32-41(33-43(36-42)60(4,5)6)46-23-14-16-38-17-15-24-52(58(38)46)47-20-7-10-25-53(47)61(45-29-31-51-49-22-9-12-27-55(49)63-57(51)37-45)44-19-13-18-39(34-44)40-28-30-50-48-21-8-11-26-54(48)62-56(50)35-40/h7-37,48,54H,1-6H3
• InChIKey: QYLADSCOXOIZMX-UHFFFAOYSA-N
• XLogP: 16.78
• TPSA: 25.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.07
LogP ≤ 5	16.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]dibenzofuran-3-amine?

The IUPAC name of N-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]dibenzofuran-3-amine (CID 170300188) is N-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]dibenzofuran-3-amine.

What is the SMILES notation for N-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]dibenzofuran-3-amine?

The canonical SMILES for N-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]dibenzofuran-3-amine is CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4cccc(-c5ccc6c(c5)OC5C=CC=CC65)c4)c4ccc5c(c4)oc4ccccc45)c23)cc(C(C)(C)C)c1.

What is the InChIKey of N-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]dibenzofuran-3-amine?

The InChIKey is QYLADSCOXOIZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H51NO2/c1-59(2,3)42-32-41(33-43(36-42)60(4,5)6)46-23-14-16-38-17-15-24-52(58(38)46)47-20-7-10-25-53(47)61(45-29-31-51-49-22-9-12-27-55(49)63-57(51)37-45)44-19-13-18-39(34-44)40-28-30-50-48-21-8-11-26-54(48)62-56(50)35-40/h7-37,48,54H,1-6H3.

What are the key properties of N-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]dibenzofuran-3-amine?

N-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]dibenzofuran-3-amine has a molecular weight of 818.07 g/mol, XLogP of 16.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5a,9a-dihydrodibenzofuran-3-yl)phenyl]-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]dibenzofuran-3-amine is sourced from PubChem (CID 170300188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).