2-amino-5-[4-[3-[3-[4-(4-amino-3-hydroxyphenoxy)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]phenoxy]phenol

C48H56N2O4 — CID 67520238

IUPAC2-amino-5-[4-[3-[3-[4-(4-amino-3-hydroxyphenoxy)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]phenoxy]phenol
SMILESCC12CC3(C)CC(c4ccc(Oc5ccc(N)c(O)c5)cc4)(C1)CC(C14CC5(C)CC(C)(CC(c6ccc(Oc7ccc(N)c(O)c7)cc6)(C5)C1)C4)(C2)C3
InChIInChI=1S/C48H56N2O4/c1-41-19-42(2)22-45(21-41,31-5-9-33(10-6-31)53-35-13-15-37(49)39(51)17-35)29-47(25-41,26-42)48-27-43(3)20-44(4,28-48)24-46(23-43,30-48)32-7-11-34(12-8-32)54-36-14-16-38(50)40(52)18-36/h5-18,51-52H,19-30,49-50H2,1-4H3
InChIKeyFGZAZSKMOJARLT-UHFFFAOYSA-N
MW724.99 g/mol
LogP11.78
Rot. Bonds7

About 2-amino-5-[4-[3-[3-[4-(4-amino-3-hydroxyphenoxy)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]phenoxy]phenol

2-amino-5-[4-[3-[3-[4-(4-amino-3-hydroxyphenoxy)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]phenoxy]phenol (PubChem CID 67520238) has the molecular formula C48H56N2O4 and a molecular weight of 724.99 g/mol. Its IUPAC name is 2-amino-5-[4-[3-[3-[4-(4-amino-3-hydroxyphenoxy)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]phenoxy]phenol.

Molecular Properties

Compound Name2-amino-5-[4-[3-[3-[4-(4-amino-3-hydroxyphenoxy)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]phenoxy]phenol
PubChem CID67520238
Molecular FormulaC48H56N2O4
Molecular Weight724.99 g/mol
Exact Mass724.42
IUPAC Name2-amino-5-[4-[3-[3-[4-(4-amino-3-hydroxyphenoxy)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]phenoxy]phenol
SMILESCC12CC3(C)CC(c4ccc(Oc5ccc(N)c(O)c5)cc4)(C1)CC(C14CC5(C)CC(C)(CC(c6ccc(Oc7ccc(N)c(O)c7)cc6)(C5)C1)C4)(C2)C3
InChIInChI=1S/C48H56N2O4/c1-41-19-42(2)22-45(21-41,31-5-9-33(10-6-31)53-35-13-15-37(49)39(51)17-35)29-47(25-41,26-42)48-27-43(3)20-44(4,28-48)24-46(23-43,30-48)32-7-11-34(12-8-32)54-36-14-16-38(50)40(52)18-36/h5-18,51-52H,19-30,49-50H2,1-4H3
InChIKeyFGZAZSKMOJARLT-UHFFFAOYSA-N
XLogP11.78
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.99
LogP ≤ 511.78
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-amino-5-[4-[3-[3-[4-(4-amino-3-hydroxyphenoxy)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]phenoxy]phenol?
The IUPAC name of 2-amino-5-[4-[3-[3-[4-(4-amino-3-hydroxyphenoxy)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]phenoxy]phenol (CID 67520238) is 2-amino-5-[4-[3-[3-[4-(4-amino-3-hydroxyphenoxy)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]phenoxy]phenol.
What is the SMILES notation for 2-amino-5-[4-[3-[3-[4-(4-amino-3-hydroxyphenoxy)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]phenoxy]phenol?
The canonical SMILES for 2-amino-5-[4-[3-[3-[4-(4-amino-3-hydroxyphenoxy)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]phenoxy]phenol is CC12CC3(C)CC(c4ccc(Oc5ccc(N)c(O)c5)cc4)(C1)CC(C14CC5(C)CC(C)(CC(c6ccc(Oc7ccc(N)c(O)c7)cc6)(C5)C1)C4)(C2)C3.
What is the InChIKey of 2-amino-5-[4-[3-[3-[4-(4-amino-3-hydroxyphenoxy)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]phenoxy]phenol?
The InChIKey is FGZAZSKMOJARLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56N2O4/c1-41-19-42(2)22-45(21-41,31-5-9-33(10-6-31)53-35-13-15-37(49)39(51)17-35)29-47(25-41,26-42)48-27-43(3)20-44(4,28-48)24-46(23-43,30-48)32-7-11-34(12-8-32)54-36-14-16-38(50)40(52)18-36/h5-18,51-52H,19-30,49-50H2,1-4H3.
What are the key properties of 2-amino-5-[4-[3-[3-[4-(4-amino-3-hydroxyphenoxy)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]phenoxy]phenol?
2-amino-5-[4-[3-[3-[4-(4-amino-3-hydroxyphenoxy)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]phenoxy]phenol has a molecular weight of 724.99 g/mol, XLogP of 11.78, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-[3-[3-[4-(4-amino-3-hydroxyphenoxy)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]phenoxy]phenol is sourced from PubChem (CID 67520238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).