4-[1-[4-[14-[4-[1-(4-aminophenyl)dodecyl]phenyl]tetradecyl]phenyl]dodecyl]aniline

C62H96N2 — CID 22921067

About 4-[1-[4-[14-[4-[1-(4-aminophenyl)dodecyl]phenyl]tetradecyl]phenyl]dodecyl]aniline

4-[1-[4-[14-[4-[1-(4-aminophenyl)dodecyl]phenyl]tetradecyl]phenyl]dodecyl]aniline (PubChem CID 22921067) has the molecular formula C62H96N2 and a molecular weight of 869.46 g/mol. Its IUPAC name is 4-[1-[4-[14-[4-[1-(4-aminophenyl)dodecyl]phenyl]tetradecyl]phenyl]dodecyl]aniline.

Molecular Properties

• Compound Name: 4-[1-[4-[14-[4-[1-(4-aminophenyl)dodecyl]phenyl]tetradecyl]phenyl]dodecyl]aniline
• PubChem CID: 22921067
• Molecular Formula: C62H96N2
• Molecular Weight: 869.46 g/mol
• Exact Mass: 868.76
• IUPAC Name: 4-[1-[4-[14-[4-[1-(4-aminophenyl)dodecyl]phenyl]tetradecyl]phenyl]dodecyl]aniline
• SMILES: CCCCCCCCCCCC(c1ccc(N)cc1)c1ccc(CCCCCCCCCCCCCCc2ccc(C(CCCCCCCCCCC)c3ccc(N)cc3)cc2)cc1
• InChI: InChI=1S/C62H96N2/c1-3-5-7-9-11-17-23-27-31-35-61(57-45-49-59(63)50-46-57)55-41-37-53(38-42-55)33-29-25-21-19-15-13-14-16-20-22-26-30-34-54-39-43-56(44-40-54)62(58-47-51-60(64)52-48-58)36-32-28-24-18-12-10-8-6-4-2/h37-52,61-62H,3-36,63-64H2,1-2H3
• InChIKey: CFWRWEHFJHRXIS-UHFFFAOYSA-N
• XLogP: 19.42
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 39
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.46
LogP ≤ 5	19.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[14-[4-[1-(4-aminophenyl)dodecyl]phenyl]tetradecyl]phenyl]dodecyl]aniline?

The IUPAC name of 4-[1-[4-[14-[4-[1-(4-aminophenyl)dodecyl]phenyl]tetradecyl]phenyl]dodecyl]aniline (CID 22921067) is 4-[1-[4-[14-[4-[1-(4-aminophenyl)dodecyl]phenyl]tetradecyl]phenyl]dodecyl]aniline.

What is the SMILES notation for 4-[1-[4-[14-[4-[1-(4-aminophenyl)dodecyl]phenyl]tetradecyl]phenyl]dodecyl]aniline?

The canonical SMILES for 4-[1-[4-[14-[4-[1-(4-aminophenyl)dodecyl]phenyl]tetradecyl]phenyl]dodecyl]aniline is CCCCCCCCCCCC(c1ccc(N)cc1)c1ccc(CCCCCCCCCCCCCCc2ccc(C(CCCCCCCCCCC)c3ccc(N)cc3)cc2)cc1.

What is the InChIKey of 4-[1-[4-[14-[4-[1-(4-aminophenyl)dodecyl]phenyl]tetradecyl]phenyl]dodecyl]aniline?

The InChIKey is CFWRWEHFJHRXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H96N2/c1-3-5-7-9-11-17-23-27-31-35-61(57-45-49-59(63)50-46-57)55-41-37-53(38-42-55)33-29-25-21-19-15-13-14-16-20-22-26-30-34-54-39-43-56(44-40-54)62(58-47-51-60(64)52-48-58)36-32-28-24-18-12-10-8-6-4-2/h37-52,61-62H,3-36,63-64H2,1-2H3.

What are the key properties of 4-[1-[4-[14-[4-[1-(4-aminophenyl)dodecyl]phenyl]tetradecyl]phenyl]dodecyl]aniline?

4-[1-[4-[14-[4-[1-(4-aminophenyl)dodecyl]phenyl]tetradecyl]phenyl]dodecyl]aniline has a molecular weight of 869.46 g/mol, XLogP of 19.42, 39 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[14-[4-[1-(4-aminophenyl)dodecyl]phenyl]tetradecyl]phenyl]dodecyl]aniline is sourced from PubChem (CID 22921067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).