2-(2-adamantyl)-3-[4-[9-[4-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]fluoren-9-yl]phenoxy]-6-aminophenol

C57H56N2O4 — CID 67505924

IUPAC2-(2-adamantyl)-3-[4-[9-[4-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]fluoren-9-yl]phenoxy]-6-aminophenol
SMILESNc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(N)c(O)c5C5C6CC7CC(C6)CC5C7)cc4)c4ccccc4-c4ccccc43)cc2)c(C2C3CC4CC(C3)CC2C4)c1O
InChIInChI=1S/C57H56N2O4/c58-47-17-19-49(53(55(47)60)51-35-23-31-21-32(25-35)26-36(51)24-31)62-41-13-9-39(10-14-41)57(45-7-3-1-5-43(45)44-6-2-4-8-46(44)57)40-11-15-42(16-12-40)63-50-20-18-48(59)56(61)54(50)52-37-27-33-22-34(29-37)30-38(52)28-33/h1-20,31-38,51-52,60-61H,21-30,58-59H2
InChIKeyOPHMKBFWJSYXKN-UHFFFAOYSA-N
MW833.09 g/mol
LogP13.29
Rot. Bonds8

About 2-(2-adamantyl)-3-[4-[9-[4-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]fluoren-9-yl]phenoxy]-6-aminophenol

2-(2-adamantyl)-3-[4-[9-[4-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]fluoren-9-yl]phenoxy]-6-aminophenol (PubChem CID 67505924) has the molecular formula C57H56N2O4 and a molecular weight of 833.09 g/mol. Its IUPAC name is 2-(2-adamantyl)-3-[4-[9-[4-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]fluoren-9-yl]phenoxy]-6-aminophenol.

Molecular Properties

Compound Name2-(2-adamantyl)-3-[4-[9-[4-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]fluoren-9-yl]phenoxy]-6-aminophenol
PubChem CID67505924
Molecular FormulaC57H56N2O4
Molecular Weight833.09 g/mol
Exact Mass832.42
IUPAC Name2-(2-adamantyl)-3-[4-[9-[4-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]fluoren-9-yl]phenoxy]-6-aminophenol
SMILESNc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(N)c(O)c5C5C6CC7CC(C6)CC5C7)cc4)c4ccccc4-c4ccccc43)cc2)c(C2C3CC4CC(C3)CC2C4)c1O
InChIInChI=1S/C57H56N2O4/c58-47-17-19-49(53(55(47)60)51-35-23-31-21-32(25-35)26-36(51)24-31)62-41-13-9-39(10-14-41)57(45-7-3-1-5-43(45)44-6-2-4-8-46(44)57)40-11-15-42(16-12-40)63-50-20-18-48(59)56(61)54(50)52-37-27-33-22-34(29-37)30-38(52)28-33/h1-20,31-38,51-52,60-61H,21-30,58-59H2
InChIKeyOPHMKBFWJSYXKN-UHFFFAOYSA-N
XLogP13.29
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.09
LogP ≤ 513.29
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'}

Analyze 2-(2-adamantyl)-3-[4-[9-[4-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]fluoren-9-yl]phenoxy]-6-aminophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-3-[4-[9-[4-(4-amino-2-fluoro-3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]-2-fluorophenol
CID 165155320
2-(2-adamantyl)-6-amino-3-[2,4-bis(1-adamantyl)-5-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenoxy]phenol
CID 67506351
2-[4-[9-[4-(2-amino-4-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-methylaniline
CID 67411083
2-amino-5-[4-[9-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenol
CID 22979019
9,9-bis[4-(2-aminophenoxy)phenyl]fluorene-3-carboxylic acid
CID 139816339
6-amino-3-[2-(4-amino-3-hydroxy-2-phenoxyphenyl)-2-adamantyl]-2-phenoxyphenol
CID 69036012
2-(2-adamantyl)-3-[4-[3-[3-[4-[2-(2-adamantyl)-3-carboxyphenoxy]phenyl]-1-adamantyl]-1-adamantyl]phenoxy]benzoic acid
CID 87430895
3-[2-amino-4-[9-[3-amino-4-(3-hydroxy-1-adamantyl)phenyl]fluoren-9-yl]phenyl]adamantan-1-ol
CID 67507271
2-(1-adamantyl)-3-[2-[2-[2-(1-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]phenoxy]-6-aminophenol
CID 87425422
9,9-bis[4-(2-aminophenoxy)phenyl]fluorene-4-carboxylic acid
CID 139816347
4-[4-[9-[4-(4-aminophenoxy)-3-propylphenyl]fluoren-9-yl]-2-propylphenoxy]aniline
CID 67410970
[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] prop-2-enoate
CID 89273761

Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-3-[4-[9-[4-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]fluoren-9-yl]phenoxy]-6-aminophenol?
The IUPAC name of 2-(2-adamantyl)-3-[4-[9-[4-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]fluoren-9-yl]phenoxy]-6-aminophenol (CID 67505924) is 2-(2-adamantyl)-3-[4-[9-[4-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]fluoren-9-yl]phenoxy]-6-aminophenol.
What is the SMILES notation for 2-(2-adamantyl)-3-[4-[9-[4-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]fluoren-9-yl]phenoxy]-6-aminophenol?
The canonical SMILES for 2-(2-adamantyl)-3-[4-[9-[4-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]fluoren-9-yl]phenoxy]-6-aminophenol is Nc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(N)c(O)c5C5C6CC7CC(C6)CC5C7)cc4)c4ccccc4-c4ccccc43)cc2)c(C2C3CC4CC(C3)CC2C4)c1O.
What is the InChIKey of 2-(2-adamantyl)-3-[4-[9-[4-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]fluoren-9-yl]phenoxy]-6-aminophenol?
The InChIKey is OPHMKBFWJSYXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H56N2O4/c58-47-17-19-49(53(55(47)60)51-35-23-31-21-32(25-35)26-36(51)24-31)62-41-13-9-39(10-14-41)57(45-7-3-1-5-43(45)44-6-2-4-8-46(44)57)40-11-15-42(16-12-40)63-50-20-18-48(59)56(61)54(50)52-37-27-33-22-34(29-37)30-38(52)28-33/h1-20,31-38,51-52,60-61H,21-30,58-59H2.
What are the key properties of 2-(2-adamantyl)-3-[4-[9-[4-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]fluoren-9-yl]phenoxy]-6-aminophenol?
2-(2-adamantyl)-3-[4-[9-[4-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]fluoren-9-yl]phenoxy]-6-aminophenol has a molecular weight of 833.09 g/mol, XLogP of 13.29, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-3-[4-[9-[4-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]fluoren-9-yl]phenoxy]-6-aminophenol is sourced from PubChem (CID 67505924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).