2-(2-adamantyl)-6-amino-3-[2,4-bis(1-adamantyl)-5-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenoxy]phenol

C58H72N2O4 — CID 67506351

IUPAC2-(2-adamantyl)-6-amino-3-[2,4-bis(1-adamantyl)-5-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenoxy]phenol
SMILESNc1ccc(Oc2cc(Oc3ccc(N)c(O)c3C3C4CC5CC(C4)CC3C5)c(C34CC5CC(CC(C5)C3)C4)cc2C23CC4CC(CC(C4)C2)C3)c(C2C3CC4CC(C3)CC2C4)c1O
InChIInChI=1S/C58H72N2O4/c59-45-1-3-47(53(55(45)61)51-39-13-29-5-30(15-39)16-40(51)14-29)63-49-22-50(64-48-4-2-46(60)56(62)54(48)52-41-17-31-6-32(19-41)20-42(52)18-31)44(58-26-36-10-37(27-58)12-38(11-36)28-58)21-43(49)57-23-33-7-34(24-57)9-35(8-33)25-57/h1-4,21-22,29-42,51-52,61-62H,5-20,23-28,59-60H2
InChIKeyICWWIDPFWYEUAP-UHFFFAOYSA-N
MW861.22 g/mol
LogP13.86
Rot. Bonds8

About 2-(2-adamantyl)-6-amino-3-[2,4-bis(1-adamantyl)-5-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenoxy]phenol

2-(2-adamantyl)-6-amino-3-[2,4-bis(1-adamantyl)-5-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenoxy]phenol (PubChem CID 67506351) has the molecular formula C58H72N2O4 and a molecular weight of 861.22 g/mol. Its IUPAC name is 2-(2-adamantyl)-6-amino-3-[2,4-bis(1-adamantyl)-5-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenoxy]phenol.

Molecular Properties

Compound Name2-(2-adamantyl)-6-amino-3-[2,4-bis(1-adamantyl)-5-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenoxy]phenol
PubChem CID67506351
Molecular FormulaC58H72N2O4
Molecular Weight861.22 g/mol
Exact Mass860.55
IUPAC Name2-(2-adamantyl)-6-amino-3-[2,4-bis(1-adamantyl)-5-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenoxy]phenol
SMILESNc1ccc(Oc2cc(Oc3ccc(N)c(O)c3C3C4CC5CC(C4)CC3C5)c(C34CC5CC(CC(C5)C3)C4)cc2C23CC4CC(CC(C4)C2)C3)c(C2C3CC4CC(C3)CC2C4)c1O
InChIInChI=1S/C58H72N2O4/c59-45-1-3-47(53(55(45)61)51-39-13-29-5-30(15-39)16-40(51)14-29)63-49-22-50(64-48-4-2-46(60)56(62)54(48)52-41-17-31-6-32(19-41)20-42(52)18-31)44(58-26-36-10-37(27-58)12-38(11-36)28-58)21-43(49)57-23-33-7-34(24-57)9-35(8-33)25-57/h1-4,21-22,29-42,51-52,61-62H,5-20,23-28,59-60H2
InChIKeyICWWIDPFWYEUAP-UHFFFAOYSA-N
XLogP13.86
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.22
LogP ≤ 513.86
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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Related Compounds

2-(2-adamantyl)-3-[4-[9-[4-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]fluoren-9-yl]phenoxy]-6-aminophenol
CID 67505924
2-(1-adamantyl)-3-[2-[2-[2-(1-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]phenoxy]-6-aminophenol
CID 87425422
2-(1-adamantyl)-6-aminophenol
CID 141137545
1-[5-(1-adamantyl)-2,4-bis(4-nitrophenoxy)phenyl]adamantane
CID 86623821
4-[2,4-bis(1-adamantyl)-5-(3,4-dicarboxyphenoxy)phenoxy]phthalic acid
CID 67506832
2,6-bis(1-adamantyl)phenol
CID 14169592
lithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 23672375
1-(5-isocyanato-2-methoxyphenyl)adamantane
CID 169355819
1-(2-methoxy-5-phenylphenyl)adamantane
CID 67688498
1-[5-(bromomethyl)-2-methoxyphenyl]adamantane
CID 19068276
6-amino-3-[2-(4-amino-3-hydroxy-2-phenoxyphenyl)-2-adamantyl]-2-phenoxyphenol
CID 69036012
1-(2-methoxy-5-nitrophenyl)adamantane
CID 5305343

Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-6-amino-3-[2,4-bis(1-adamantyl)-5-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenoxy]phenol?
The IUPAC name of 2-(2-adamantyl)-6-amino-3-[2,4-bis(1-adamantyl)-5-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenoxy]phenol (CID 67506351) is 2-(2-adamantyl)-6-amino-3-[2,4-bis(1-adamantyl)-5-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenoxy]phenol.
What is the SMILES notation for 2-(2-adamantyl)-6-amino-3-[2,4-bis(1-adamantyl)-5-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenoxy]phenol?
The canonical SMILES for 2-(2-adamantyl)-6-amino-3-[2,4-bis(1-adamantyl)-5-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenoxy]phenol is Nc1ccc(Oc2cc(Oc3ccc(N)c(O)c3C3C4CC5CC(C4)CC3C5)c(C34CC5CC(CC(C5)C3)C4)cc2C23CC4CC(CC(C4)C2)C3)c(C2C3CC4CC(C3)CC2C4)c1O.
What is the InChIKey of 2-(2-adamantyl)-6-amino-3-[2,4-bis(1-adamantyl)-5-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenoxy]phenol?
The InChIKey is ICWWIDPFWYEUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H72N2O4/c59-45-1-3-47(53(55(45)61)51-39-13-29-5-30(15-39)16-40(51)14-29)63-49-22-50(64-48-4-2-46(60)56(62)54(48)52-41-17-31-6-32(19-41)20-42(52)18-31)44(58-26-36-10-37(27-58)12-38(11-36)28-58)21-43(49)57-23-33-7-34(24-57)9-35(8-33)25-57/h1-4,21-22,29-42,51-52,61-62H,5-20,23-28,59-60H2.
What are the key properties of 2-(2-adamantyl)-6-amino-3-[2,4-bis(1-adamantyl)-5-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenoxy]phenol?
2-(2-adamantyl)-6-amino-3-[2,4-bis(1-adamantyl)-5-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenoxy]phenol has a molecular weight of 861.22 g/mol, XLogP of 13.86, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-6-amino-3-[2,4-bis(1-adamantyl)-5-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenoxy]phenol is sourced from PubChem (CID 67506351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).