4-[4-[1,1,1-tris[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline

C51H44N4O4 — CID 172849484

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

4-[4-[1,1,1-tris[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline (PubChem CID 172849484) has the molecular formula C51H44N4O4 and a molecular weight of 776.94 g/mol. Its IUPAC name is 4-[4-[1,1,1-tris[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline.

Molecular Properties

• Compound Name: 4-[4-[1,1,1-tris[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
• PubChem CID: 172849484
• Molecular Formula: C51H44N4O4
• Molecular Weight: 776.94 g/mol
• Exact Mass: 776.34
• IUPAC Name: 4-[4-[1,1,1-tris[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
• SMILES: CC(c1ccc(Oc2ccc(N)cc2)cc1)C(c1ccc(Oc2ccc(N)cc2)cc1)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1
• InChI: InChI=1S/C51H44N4O4/c1-34(35-2-18-43(19-3-35)56-47-26-10-39(52)11-27-47)51(36-4-20-44(21-5-36)57-48-28-12-40(53)13-29-48,37-6-22-45(23-7-37)58-49-30-14-41(54)15-31-49)38-8-24-46(25-9-38)59-50-32-16-42(55)17-33-50/h2-34H,52-55H2,1H3
• InChIKey: XWJCILWVGRMQEV-UHFFFAOYSA-N
• XLogP: 12.32
• TPSA: 141.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.94
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[1,1,1-tris[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline (CID 172849484) is 4-[4-[1,1,1-tris[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline.

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

The canonical SMILES for 4-[4-[1,1,1-tris[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline is CC(c1ccc(Oc2ccc(N)cc2)cc1)C(c1ccc(Oc2ccc(N)cc2)cc1)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1.

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

The InChIKey is XWJCILWVGRMQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44N4O4/c1-34(35-2-18-43(19-3-35)56-47-26-10-39(52)11-27-47)51(36-4-20-44(21-5-36)57-48-28-12-40(53)13-29-48,37-6-22-45(23-7-37)58-49-30-14-41(54)15-31-49)38-8-24-46(25-9-38)59-50-32-16-42(55)17-33-50/h2-34H,52-55H2,1H3.

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

4-[4-[1,1,1-tris[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline has a molecular weight of 776.94 g/mol, XLogP of 12.32, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1,1,1-tris[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline is sourced from PubChem (CID 172849484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).