N-(3-dibenzofuran-2-ylphenyl)-N-(3-dibenzothiophen-4-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]aniline

C66H53NOS — CID 170300132

About N-(3-dibenzofuran-2-ylphenyl)-N-(3-dibenzothiophen-4-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]aniline

N-(3-dibenzofuran-2-ylphenyl)-N-(3-dibenzothiophen-4-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]aniline (PubChem CID 170300132) has the molecular formula C66H53NOS and a molecular weight of 908.22 g/mol. Its IUPAC name is N-(3-dibenzofuran-2-ylphenyl)-N-(3-dibenzothiophen-4-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]aniline.

Molecular Properties

• Compound Name: N-(3-dibenzofuran-2-ylphenyl)-N-(3-dibenzothiophen-4-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]aniline
• PubChem CID: 170300132
• Molecular Formula: C66H53NOS
• Molecular Weight: 908.22 g/mol
• Exact Mass: 907.38
• IUPAC Name: N-(3-dibenzofuran-2-ylphenyl)-N-(3-dibenzothiophen-4-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]aniline
• SMILES: CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4cccc(-c5ccc6oc7ccccc7c6c5)c4)c4cccc(-c5cccc6c5sc5ccccc56)c4)c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C66H53NOS/c1-65(2,3)47-36-46(37-48(41-47)66(4,5)6)51-27-15-18-42-19-16-29-56(63(42)51)53-24-7-10-31-59(53)67(49-22-13-20-43(38-49)44-34-35-61-58(40-44)54-25-8-11-32-60(54)68-61)50-23-14-21-45(39-50)52-28-17-30-57-55-26-9-12-33-62(55)69-64(52)57/h7-41H,1-6H3
• InChIKey: QYGVQVMURXOTQS-UHFFFAOYSA-N
• XLogP: 19.84
• TPSA: 16.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.22
LogP ≤ 5	19.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(3-dibenzofuran-2-ylphenyl)-N-(3-dibenzothiophen-4-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]aniline?

The IUPAC name of N-(3-dibenzofuran-2-ylphenyl)-N-(3-dibenzothiophen-4-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]aniline (CID 170300132) is N-(3-dibenzofuran-2-ylphenyl)-N-(3-dibenzothiophen-4-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]aniline.

What is the SMILES notation for N-(3-dibenzofuran-2-ylphenyl)-N-(3-dibenzothiophen-4-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]aniline?

The canonical SMILES for N-(3-dibenzofuran-2-ylphenyl)-N-(3-dibenzothiophen-4-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]aniline is CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4cccc(-c5ccc6oc7ccccc7c6c5)c4)c4cccc(-c5cccc6c5sc5ccccc56)c4)c23)cc(C(C)(C)C)c1.

What is the InChIKey of N-(3-dibenzofuran-2-ylphenyl)-N-(3-dibenzothiophen-4-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]aniline?

The InChIKey is QYGVQVMURXOTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H53NOS/c1-65(2,3)47-36-46(37-48(41-47)66(4,5)6)51-27-15-18-42-19-16-29-56(63(42)51)53-24-7-10-31-59(53)67(49-22-13-20-43(38-49)44-34-35-61-58(40-44)54-25-8-11-32-60(54)68-61)50-23-14-21-45(39-50)52-28-17-30-57-55-26-9-12-33-62(55)69-64(52)57/h7-41H,1-6H3.

What are the key properties of N-(3-dibenzofuran-2-ylphenyl)-N-(3-dibenzothiophen-4-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]aniline?

N-(3-dibenzofuran-2-ylphenyl)-N-(3-dibenzothiophen-4-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]aniline has a molecular weight of 908.22 g/mol, XLogP of 19.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-dibenzofuran-2-ylphenyl)-N-(3-dibenzothiophen-4-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]aniline is sourced from PubChem (CID 170300132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).