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

C44H48N2O4 — CID 87425422

IUPAC2-(1-adamantyl)-3-[2-[2-[2-(1-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]phenoxy]-6-aminophenol
SMILESNc1ccc(Oc2ccccc2-c2ccccc2Oc2ccc(N)c(O)c2C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=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
InChIKeyQGOZKOZJQKUBGG-UHFFFAOYSA-N
MW668.88 g/mol
LogP10.45
Rot. Bonds7

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 Name2-(1-adamantyl)-3-[2-[2-[2-(1-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]phenoxy]-6-aminophenol
PubChem CID87425422
Molecular FormulaC44H48N2O4
Molecular Weight668.88 g/mol
Exact Mass668.36
IUPAC Name2-(1-adamantyl)-3-[2-[2-[2-(1-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]phenoxy]-6-aminophenol
SMILESNc1ccc(Oc2ccccc2-c2ccccc2Oc2ccc(N)c(O)c2C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=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
InChIKeyQGOZKOZJQKUBGG-UHFFFAOYSA-N
XLogP10.45
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.88
LogP ≤ 510.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).