N-[4-[4-[N-[4-(1-adamantyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]phenyl]-3,4-diphenyl-N-(4-phenylphenyl)aniline

C71H60N2 — CID 164768070

About N-[4-[4-[N-[4-(1-adamantyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]phenyl]-3,4-diphenyl-N-(4-phenylphenyl)aniline

N-[4-[4-[N-[4-(1-adamantyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]phenyl]-3,4-diphenyl-N-(4-phenylphenyl)aniline (PubChem CID 164768070) has the molecular formula C71H60N2 and a molecular weight of 941.27 g/mol. Its IUPAC name is N-[4-[4-[N-[4-(1-adamantyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]phenyl]-3,4-diphenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-[4-[N-[4-(1-adamantyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]phenyl]-3,4-diphenyl-N-(4-phenylphenyl)aniline
• PubChem CID: 164768070
• Molecular Formula: C71H60N2
• Molecular Weight: 941.27 g/mol
• Exact Mass: 940.48
• IUPAC Name: N-[4-[4-[N-[4-(1-adamantyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]phenyl]-3,4-diphenyl-N-(4-phenylphenyl)aniline
• SMILES: Cc1ccc(-c2ccc(N(c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)c(-c6ccccc6)c5)cc4)cc3)c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc2)cc1
• InChI: InChI=1S/C71H60N2/c1-50-17-19-55(20-18-50)57-23-31-63(32-24-57)72(67-39-29-62(30-40-67)71-47-51-43-52(48-71)45-53(44-51)49-71)64-33-25-58(26-34-64)59-27-37-66(38-28-59)73(65-35-21-56(22-36-65)54-11-5-2-6-12-54)68-41-42-69(60-13-7-3-8-14-60)70(46-68)61-15-9-4-10-16-61/h2-42,46,51-53H,43-45,47-49H2,1H3
• InChIKey: YNSDFKRMXLDXQU-UHFFFAOYSA-N
• XLogP: 19.74
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.27
LogP ≤ 5	19.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[N-[4-(1-adamantyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]phenyl]-3,4-diphenyl-N-(4-phenylphenyl)aniline?

The IUPAC name of N-[4-[4-[N-[4-(1-adamantyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]phenyl]-3,4-diphenyl-N-(4-phenylphenyl)aniline (CID 164768070) is N-[4-[4-[N-[4-(1-adamantyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]phenyl]-3,4-diphenyl-N-(4-phenylphenyl)aniline.

What is the SMILES notation for N-[4-[4-[N-[4-(1-adamantyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]phenyl]-3,4-diphenyl-N-(4-phenylphenyl)aniline?

The canonical SMILES for N-[4-[4-[N-[4-(1-adamantyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]phenyl]-3,4-diphenyl-N-(4-phenylphenyl)aniline is Cc1ccc(-c2ccc(N(c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)c(-c6ccccc6)c5)cc4)cc3)c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc2)cc1.

What is the InChIKey of N-[4-[4-[N-[4-(1-adamantyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]phenyl]-3,4-diphenyl-N-(4-phenylphenyl)aniline?

The InChIKey is YNSDFKRMXLDXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H60N2/c1-50-17-19-55(20-18-50)57-23-31-63(32-24-57)72(67-39-29-62(30-40-67)71-47-51-43-52(48-71)45-53(44-51)49-71)64-33-25-58(26-34-64)59-27-37-66(38-28-59)73(65-35-21-56(22-36-65)54-11-5-2-6-12-54)68-41-42-69(60-13-7-3-8-14-60)70(46-68)61-15-9-4-10-16-61/h2-42,46,51-53H,43-45,47-49H2,1H3.

What are the key properties of N-[4-[4-[N-[4-(1-adamantyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]phenyl]-3,4-diphenyl-N-(4-phenylphenyl)aniline?

N-[4-[4-[N-[4-(1-adamantyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]phenyl]-3,4-diphenyl-N-(4-phenylphenyl)aniline has a molecular weight of 941.27 g/mol, XLogP of 19.74, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[N-[4-(1-adamantyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]phenyl]-3,4-diphenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 164768070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).