N-(3,5-dihexylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-3,5-dihexylaniline

C60H83N — CID 121422358

About N-(3,5-dihexylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-3,5-dihexylaniline

N-(3,5-dihexylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-3,5-dihexylaniline (PubChem CID 121422358) has the molecular formula C60H83N and a molecular weight of 818.33 g/mol. Its IUPAC name is N-(3,5-dihexylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-3,5-dihexylaniline.

Molecular Properties

• Compound Name: N-(3,5-dihexylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-3,5-dihexylaniline
• PubChem CID: 121422358
• Molecular Formula: C60H83N
• Molecular Weight: 818.33 g/mol
• Exact Mass: 817.65
• IUPAC Name: N-(3,5-dihexylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-3,5-dihexylaniline
• SMILES: C=Cc1ccc(C23CC4CC(C2)CC(c2ccc(N(c5cc(CCCCCC)cc(CCCCCC)c5)c5cc(CCCCCC)cc(CCCCCC)c5)cc2)(C4)C3)cc1
• InChI: InChI=1S/C60H83N/c1-6-11-15-19-23-48-35-49(24-20-16-12-7-2)39-57(38-48)61(58-40-50(25-21-17-13-8-3)36-51(41-58)26-22-18-14-9-4)56-33-31-55(32-34-56)60-44-52-37-53(45-60)43-59(42-52,46-60)54-29-27-47(10-5)28-30-54/h10,27-36,38-41,52-53H,5-9,11-26,37,42-46H2,1-4H3
• InChIKey: SFVNKYFTPXHUPI-UHFFFAOYSA-N
• XLogP: 18.08
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 26
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.33
LogP ≤ 5	18.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dihexylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-3,5-dihexylaniline?

The IUPAC name of N-(3,5-dihexylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-3,5-dihexylaniline (CID 121422358) is N-(3,5-dihexylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-3,5-dihexylaniline.

What is the SMILES notation for N-(3,5-dihexylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-3,5-dihexylaniline?

The canonical SMILES for N-(3,5-dihexylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-3,5-dihexylaniline is C=Cc1ccc(C23CC4CC(C2)CC(c2ccc(N(c5cc(CCCCCC)cc(CCCCCC)c5)c5cc(CCCCCC)cc(CCCCCC)c5)cc2)(C4)C3)cc1.

What is the InChIKey of N-(3,5-dihexylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-3,5-dihexylaniline?

The InChIKey is SFVNKYFTPXHUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H83N/c1-6-11-15-19-23-48-35-49(24-20-16-12-7-2)39-57(38-48)61(58-40-50(25-21-17-13-8-3)36-51(41-58)26-22-18-14-9-4)56-33-31-55(32-34-56)60-44-52-37-53(45-60)43-59(42-52,46-60)54-29-27-47(10-5)28-30-54/h10,27-36,38-41,52-53H,5-9,11-26,37,42-46H2,1-4H3.

What are the key properties of N-(3,5-dihexylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-3,5-dihexylaniline?

N-(3,5-dihexylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-3,5-dihexylaniline has a molecular weight of 818.33 g/mol, XLogP of 18.08, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dihexylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-3,5-dihexylaniline is sourced from PubChem (CID 121422358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).