2-amino-5-[[17-(4-amino-3-hydroxyphenoxy)-2,2,8,11,11,16-hexamethyl-7-tricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaenyl]oxy]phenol

C36H42N2O4 — CID 142083823

IUPAC2-amino-5-[[17-(4-amino-3-hydroxyphenoxy)-2,2,8,11,11,16-hexamethyl-7-tricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaenyl]oxy]phenol
SMILESCc1cc2c(cc1Oc1ccc(N)c(O)c1)CCC(C)(C)c1cc(Oc3ccc(N)c(O)c3)c(C)cc1CCC2(C)C
InChIInChI=1S/C36H42N2O4/c1-21-15-23-11-13-35(3,4)27-16-22(2)33(41-25-7-9-29(37)31(39)18-25)17-24(27)12-14-36(5,6)28(23)20-34(21)42-26-8-10-30(38)32(40)19-26/h7-10,15-20,39-40H,11-14,37-38H2,1-6H3
InChIKeyNBRVEMCOSJWDJV-UHFFFAOYSA-N
MW566.74 g/mol
LogP8.60
Rot. Bonds4

About 2-amino-5-[[17-(4-amino-3-hydroxyphenoxy)-2,2,8,11,11,16-hexamethyl-7-tricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaenyl]oxy]phenol

2-amino-5-[[17-(4-amino-3-hydroxyphenoxy)-2,2,8,11,11,16-hexamethyl-7-tricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaenyl]oxy]phenol (PubChem CID 142083823) has the molecular formula C36H42N2O4 and a molecular weight of 566.74 g/mol. Its IUPAC name is 2-amino-5-[[17-(4-amino-3-hydroxyphenoxy)-2,2,8,11,11,16-hexamethyl-7-tricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaenyl]oxy]phenol.

Molecular Properties

Compound Name2-amino-5-[[17-(4-amino-3-hydroxyphenoxy)-2,2,8,11,11,16-hexamethyl-7-tricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaenyl]oxy]phenol
PubChem CID142083823
Molecular FormulaC36H42N2O4
Molecular Weight566.74 g/mol
Exact Mass566.31
IUPAC Name2-amino-5-[[17-(4-amino-3-hydroxyphenoxy)-2,2,8,11,11,16-hexamethyl-7-tricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaenyl]oxy]phenol
SMILESCc1cc2c(cc1Oc1ccc(N)c(O)c1)CCC(C)(C)c1cc(Oc3ccc(N)c(O)c3)c(C)cc1CCC2(C)C
InChIInChI=1S/C36H42N2O4/c1-21-15-23-11-13-35(3,4)27-16-22(2)33(41-25-7-9-29(37)31(39)18-25)17-24(27)12-14-36(5,6)28(23)20-34(21)42-26-8-10-30(38)32(40)19-26/h7-10,15-20,39-40H,11-14,37-38H2,1-6H3
InChIKeyNBRVEMCOSJWDJV-UHFFFAOYSA-N
XLogP8.60
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 58.60
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-amino-5-[[17-(4-amino-3-hydroxyphenoxy)-2,2,8,11,11,16-hexamethyl-7-tricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaenyl]oxy]phenol 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

2-amino-5-[[5'-(4-amino-3-hydroxyphenoxy)-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]phenol
CID 161312466
6-methoxy-4,4,7-trimethyl-2,3-dihydro-1H-naphthalene
CID 22218219
5-butoxy-3,3,4-trimethyl-1,2-dihydroindene;5-butoxy-3,3,6-trimethyl-1,2-dihydroindene
CID 162260091
5-amino-2-(4-amino-3-hydroxyphenoxy)phenol
CID 66776227
2-amino-5-[[5'-(4-amino-3-hydroxyphenoxy)-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-5-yl]oxy]phenol
CID 158885006
2-chloro-4-(2,3-dihydro-1H-inden-5-yloxy)-5-methylaniline
CID 115555267
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
4-(4-amino-3-methylphenoxy)phenol
CID 150102226
6-methoxy-3,3-dimethyl-1,2-dihydroindene
CID 22152285
4-(4-hydroxyphenoxy)-2,5-dimethylphenol
CID 18696457
2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-3,4,5,6-tetrafluorophenoxy]phenol
CID 139971174
ethane;3-methoxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-ol
CID 142271097

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[17-(4-amino-3-hydroxyphenoxy)-2,2,8,11,11,16-hexamethyl-7-tricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaenyl]oxy]phenol?
The IUPAC name of 2-amino-5-[[17-(4-amino-3-hydroxyphenoxy)-2,2,8,11,11,16-hexamethyl-7-tricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaenyl]oxy]phenol (CID 142083823) is 2-amino-5-[[17-(4-amino-3-hydroxyphenoxy)-2,2,8,11,11,16-hexamethyl-7-tricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaenyl]oxy]phenol.
What is the SMILES notation for 2-amino-5-[[17-(4-amino-3-hydroxyphenoxy)-2,2,8,11,11,16-hexamethyl-7-tricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaenyl]oxy]phenol?
The canonical SMILES for 2-amino-5-[[17-(4-amino-3-hydroxyphenoxy)-2,2,8,11,11,16-hexamethyl-7-tricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaenyl]oxy]phenol is Cc1cc2c(cc1Oc1ccc(N)c(O)c1)CCC(C)(C)c1cc(Oc3ccc(N)c(O)c3)c(C)cc1CCC2(C)C.
What is the InChIKey of 2-amino-5-[[17-(4-amino-3-hydroxyphenoxy)-2,2,8,11,11,16-hexamethyl-7-tricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaenyl]oxy]phenol?
The InChIKey is NBRVEMCOSJWDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N2O4/c1-21-15-23-11-13-35(3,4)27-16-22(2)33(41-25-7-9-29(37)31(39)18-25)17-24(27)12-14-36(5,6)28(23)20-34(21)42-26-8-10-30(38)32(40)19-26/h7-10,15-20,39-40H,11-14,37-38H2,1-6H3.
What are the key properties of 2-amino-5-[[17-(4-amino-3-hydroxyphenoxy)-2,2,8,11,11,16-hexamethyl-7-tricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaenyl]oxy]phenol?
2-amino-5-[[17-(4-amino-3-hydroxyphenoxy)-2,2,8,11,11,16-hexamethyl-7-tricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaenyl]oxy]phenol has a molecular weight of 566.74 g/mol, XLogP of 8.60, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[17-(4-amino-3-hydroxyphenoxy)-2,2,8,11,11,16-hexamethyl-7-tricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaenyl]oxy]phenol is sourced from PubChem (CID 142083823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).