4-[4-[2-[4-[1-[4-[3-[4-(4-aminophenoxy)phenyl]-2,2,4,4-tetramethylpentan-3-yl]phenyl]ethenyl]phenyl]propan-2-yl]phenoxy]aniline

C50H54N2O2 — CID 164706220

About 4-[4-[2-[4-[1-[4-[3-[4-(4-aminophenoxy)phenyl]-2,2,4,4-tetramethylpentan-3-yl]phenyl]ethenyl]phenyl]propan-2-yl]phenoxy]aniline

4-[4-[2-[4-[1-[4-[3-[4-(4-aminophenoxy)phenyl]-2,2,4,4-tetramethylpentan-3-yl]phenyl]ethenyl]phenyl]propan-2-yl]phenoxy]aniline (PubChem CID 164706220) has the molecular formula C50H54N2O2 and a molecular weight of 714.99 g/mol. Its IUPAC name is 4-[4-[2-[4-[1-[4-[3-[4-(4-aminophenoxy)phenyl]-2,2,4,4-tetramethylpentan-3-yl]phenyl]ethenyl]phenyl]propan-2-yl]phenoxy]aniline.

Molecular Properties

• Compound Name: 4-[4-[2-[4-[1-[4-[3-[4-(4-aminophenoxy)phenyl]-2,2,4,4-tetramethylpentan-3-yl]phenyl]ethenyl]phenyl]propan-2-yl]phenoxy]aniline
• PubChem CID: 164706220
• Molecular Formula: C50H54N2O2
• Molecular Weight: 714.99 g/mol
• Exact Mass: 714.42
• IUPAC Name: 4-[4-[2-[4-[1-[4-[3-[4-(4-aminophenoxy)phenyl]-2,2,4,4-tetramethylpentan-3-yl]phenyl]ethenyl]phenyl]propan-2-yl]phenoxy]aniline
• SMILES: C=C(c1ccc(C(C)(C)c2ccc(Oc3ccc(N)cc3)cc2)cc1)c1ccc(C(c2ccc(Oc3ccc(N)cc3)cc2)(C(C)(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C50H54N2O2/c1-34(35-10-14-37(15-11-35)49(8,9)38-18-26-43(27-19-38)53-45-30-22-41(51)23-31-45)36-12-16-39(17-13-36)50(47(2,3)4,48(5,6)7)40-20-28-44(29-21-40)54-46-32-24-42(52)25-33-46/h10-33H,1,51-52H2,2-9H3
• InChIKey: FVGFZVGXLKZLIC-UHFFFAOYSA-N
• XLogP: 13.20
• TPSA: 70.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.99
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[1-[4-[3-[4-(4-aminophenoxy)phenyl]-2,2,4,4-tetramethylpentan-3-yl]phenyl]ethenyl]phenyl]propan-2-yl]phenoxy]aniline?

The IUPAC name of 4-[4-[2-[4-[1-[4-[3-[4-(4-aminophenoxy)phenyl]-2,2,4,4-tetramethylpentan-3-yl]phenyl]ethenyl]phenyl]propan-2-yl]phenoxy]aniline (CID 164706220) is 4-[4-[2-[4-[1-[4-[3-[4-(4-aminophenoxy)phenyl]-2,2,4,4-tetramethylpentan-3-yl]phenyl]ethenyl]phenyl]propan-2-yl]phenoxy]aniline.

What is the SMILES notation for 4-[4-[2-[4-[1-[4-[3-[4-(4-aminophenoxy)phenyl]-2,2,4,4-tetramethylpentan-3-yl]phenyl]ethenyl]phenyl]propan-2-yl]phenoxy]aniline?

The canonical SMILES for 4-[4-[2-[4-[1-[4-[3-[4-(4-aminophenoxy)phenyl]-2,2,4,4-tetramethylpentan-3-yl]phenyl]ethenyl]phenyl]propan-2-yl]phenoxy]aniline is C=C(c1ccc(C(C)(C)c2ccc(Oc3ccc(N)cc3)cc2)cc1)c1ccc(C(c2ccc(Oc3ccc(N)cc3)cc2)(C(C)(C)C)C(C)(C)C)cc1.

What is the InChIKey of 4-[4-[2-[4-[1-[4-[3-[4-(4-aminophenoxy)phenyl]-2,2,4,4-tetramethylpentan-3-yl]phenyl]ethenyl]phenyl]propan-2-yl]phenoxy]aniline?

The InChIKey is FVGFZVGXLKZLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N2O2/c1-34(35-10-14-37(15-11-35)49(8,9)38-18-26-43(27-19-38)53-45-30-22-41(51)23-31-45)36-12-16-39(17-13-36)50(47(2,3)4,48(5,6)7)40-20-28-44(29-21-40)54-46-32-24-42(52)25-33-46/h10-33H,1,51-52H2,2-9H3.

What are the key properties of 4-[4-[2-[4-[1-[4-[3-[4-(4-aminophenoxy)phenyl]-2,2,4,4-tetramethylpentan-3-yl]phenyl]ethenyl]phenyl]propan-2-yl]phenoxy]aniline?

4-[4-[2-[4-[1-[4-[3-[4-(4-aminophenoxy)phenyl]-2,2,4,4-tetramethylpentan-3-yl]phenyl]ethenyl]phenyl]propan-2-yl]phenoxy]aniline has a molecular weight of 714.99 g/mol, XLogP of 13.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-[1-[4-[3-[4-(4-aminophenoxy)phenyl]-2,2,4,4-tetramethylpentan-3-yl]phenyl]ethenyl]phenyl]propan-2-yl]phenoxy]aniline is sourced from PubChem (CID 164706220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).