2-(1-adamantyl)-3-[2-[2-[2-(1-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]phenoxy]-6-aminophenol

C44H48N2O4 — CID 87425422

About 2-(1-adamantyl)-3-[2-[2-[2-(1-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]phenoxy]-6-aminophenol

2-(1-adamantyl)-3-[2-[2-[2-(1-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]phenoxy]-6-aminophenol (PubChem CID 87425422) has the molecular formula C44H48N2O4 and a molecular weight of 668.88 g/mol. Its IUPAC name is 2-(1-adamantyl)-3-[2-[2-[2-(1-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]phenoxy]-6-aminophenol.

Molecular Properties

• Compound Name: 2-(1-adamantyl)-3-[2-[2-[2-(1-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]phenoxy]-6-aminophenol
• PubChem CID: 87425422
• Molecular Formula: C44H48N2O4
• Molecular Weight: 668.88 g/mol
• Exact Mass: 668.36
• IUPAC Name: 2-(1-adamantyl)-3-[2-[2-[2-(1-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]phenoxy]-6-aminophenol
• SMILES: Nc1ccc(Oc2ccccc2-c2ccccc2Oc2ccc(N)c(O)c2C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c1O
• InChI: InChI=1S/C44H48N2O4/c45-33-9-11-37(39(41(33)47)43-19-25-13-26(20-43)15-27(14-25)21-43)49-35-7-3-1-5-31(35)32-6-2-4-8-36(32)50-38-12-10-34(46)42(48)40(38)44-22-28-16-29(23-44)18-30(17-28)24-44/h1-12,25-30,47-48H,13-24,45-46H2
• InChIKey: QGOZKOZJQKUBGG-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 110.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.88
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-3-[2-[2-[2-(1-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]phenoxy]-6-aminophenol?

The IUPAC name of 2-(1-adamantyl)-3-[2-[2-[2-(1-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]phenoxy]-6-aminophenol (CID 87425422) is 2-(1-adamantyl)-3-[2-[2-[2-(1-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]phenoxy]-6-aminophenol.

What is the SMILES notation for 2-(1-adamantyl)-3-[2-[2-[2-(1-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]phenoxy]-6-aminophenol?

The canonical SMILES for 2-(1-adamantyl)-3-[2-[2-[2-(1-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]phenoxy]-6-aminophenol is Nc1ccc(Oc2ccccc2-c2ccccc2Oc2ccc(N)c(O)c2C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c1O.

What is the InChIKey of 2-(1-adamantyl)-3-[2-[2-[2-(1-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]phenoxy]-6-aminophenol?

The InChIKey is QGOZKOZJQKUBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N2O4/c45-33-9-11-37(39(41(33)47)43-19-25-13-26(20-43)15-27(14-25)21-43)49-35-7-3-1-5-31(35)32-6-2-4-8-36(32)50-38-12-10-34(46)42(48)40(38)44-22-28-16-29(23-44)18-30(17-28)24-44/h1-12,25-30,47-48H,13-24,45-46H2.

What are the key properties of 2-(1-adamantyl)-3-[2-[2-[2-(1-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]phenoxy]-6-aminophenol?

2-(1-adamantyl)-3-[2-[2-[2-(1-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]phenoxy]-6-aminophenol has a molecular weight of 668.88 g/mol, XLogP of 10.45, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)-3-[2-[2-[2-(1-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]phenoxy]-6-aminophenol is sourced from PubChem (CID 87425422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).