N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-2-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline

C63H45NO — CID 170401454

About N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-2-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline

N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-2-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline (PubChem CID 170401454) has the molecular formula C63H45NO and a molecular weight of 832.06 g/mol. Its IUPAC name is N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-2-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-2-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
• PubChem CID: 170401454
• Molecular Formula: C63H45NO
• Molecular Weight: 832.06 g/mol
• Exact Mass: 831.35
• IUPAC Name: N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-2-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
• SMILES: Cc1c(-c2cccc(-c3ccc(-c4ccc(N(c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)c5ccccc5-c5ccc(-c6ccccc6)cc5)cc4)cc3)c2)oc2ccccc12
• InChI: InChI=1S/C63H45NO/c1-44-59-19-9-11-22-62(59)65-63(44)56-18-12-17-55(43-56)53-29-27-50(28-30-53)52-37-41-58(42-38-52)64(57-39-35-51(36-40-57)49-25-23-47(24-26-49)45-13-4-2-5-14-45)61-21-10-8-20-60(61)54-33-31-48(32-34-54)46-15-6-3-7-16-46/h2-43H,1H3
• InChIKey: DBQBTVXIVQLCMX-UHFFFAOYSA-N
• XLogP: 17.88
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.06
LogP ≤ 5	17.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-2-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?

The IUPAC name of N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-2-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline (CID 170401454) is N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-2-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline.

What is the SMILES notation for N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-2-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?

The canonical SMILES for N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-2-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline is Cc1c(-c2cccc(-c3ccc(-c4ccc(N(c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)c5ccccc5-c5ccc(-c6ccccc6)cc5)cc4)cc3)c2)oc2ccccc12.

What is the InChIKey of N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-2-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?

The InChIKey is DBQBTVXIVQLCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H45NO/c1-44-59-19-9-11-22-62(59)65-63(44)56-18-12-17-55(43-56)53-29-27-50(28-30-53)52-37-41-58(42-38-52)64(57-39-35-51(36-40-57)49-25-23-47(24-26-49)45-13-4-2-5-14-45)61-21-10-8-20-60(61)54-33-31-48(32-34-54)46-15-6-3-7-16-46/h2-43H,1H3.

What are the key properties of N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-2-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?

N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-2-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline has a molecular weight of 832.06 g/mol, XLogP of 17.88, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-2-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 170401454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).