2-amino-5-[[5'-(4-amino-3-hydroxyphenoxy)-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]phenol

C35H38N2O4 — CID 161312466

IUPAC2-amino-5-[[5'-(4-amino-3-hydroxyphenoxy)-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]phenol
SMILESCc1cc2c(cc1Oc1ccc(N)c(O)c1)C1(CC2(C)C)CC(C)(C)c2cc(C)c(Oc3ccc(N)c(O)c3)cc21
InChIInChI=1S/C35H38N2O4/c1-19-11-23-25(15-31(19)40-21-7-9-27(36)29(38)13-21)35(17-33(23,3)4)18-34(5,6)24-12-20(2)32(16-26(24)35)41-22-8-10-28(37)30(39)14-22/h7-16,38-39H,17-18,36-37H2,1-6H3
InChIKeyVJBLVHHCFXMOSZ-UHFFFAOYSA-N
MW550.70 g/mol
LogP8.11
Rot. Bonds4

About 2-amino-5-[[5'-(4-amino-3-hydroxyphenoxy)-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]phenol

2-amino-5-[[5'-(4-amino-3-hydroxyphenoxy)-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]phenol (PubChem CID 161312466) has the molecular formula C35H38N2O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is 2-amino-5-[[5'-(4-amino-3-hydroxyphenoxy)-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]phenol.

Molecular Properties

Compound Name2-amino-5-[[5'-(4-amino-3-hydroxyphenoxy)-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]phenol
PubChem CID161312466
Molecular FormulaC35H38N2O4
Molecular Weight550.70 g/mol
Exact Mass550.28
IUPAC Name2-amino-5-[[5'-(4-amino-3-hydroxyphenoxy)-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]phenol
SMILESCc1cc2c(cc1Oc1ccc(N)c(O)c1)C1(CC2(C)C)CC(C)(C)c2cc(C)c(Oc3ccc(N)c(O)c3)cc21
InChIInChI=1S/C35H38N2O4/c1-19-11-23-25(15-31(19)40-21-7-9-27(36)29(38)13-21)35(17-33(23,3)4)18-34(5,6)24-12-20(2)32(16-26(24)35)41-22-8-10-28(37)30(39)14-22/h7-16,38-39H,17-18,36-37H2,1-6H3
InChIKeyVJBLVHHCFXMOSZ-UHFFFAOYSA-N
XLogP8.11
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 58.11
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-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
4-[[5'-(4-amino-3-methylphenoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-2-methylaniline
CID 171479639
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
5-amino-2-(4-amino-3-hydroxyphenoxy)phenol
CID 66776227
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
1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5,5'-diamine
CID 101027452
4-(4-hydroxyphenoxy)-2,5-dimethylphenol
CID 18696457
4-(4-amino-3-methylphenoxy)phenol
CID 150102226
1',1',3,3-tetramethyl-6,6'-bis(phosphanyl)-1,3'-spirobi[2H-indene]-5,5'-diol
CID 145489348
6-(6-hydroxy-1,1,3,3-tetramethyl-2H-inden-5-yl)-1,1,3,3-tetramethyl-2H-inden-5-ol
CID 70523762
1,1,1',1'-tetramethyl-6,6'-dioctoxy-3,3'-spirobi[2H-indene]-5,5'-diol
CID 19356780
5'-methoxy-1,1,1',1'-tetramethyl-6,6'-di(propan-2-yl)-3,3'-spirobi[2H-indene]-5-ol
CID 123147657

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[5'-(4-amino-3-hydroxyphenoxy)-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]phenol?
The IUPAC name of 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) is 2-amino-5-[[5'-(4-amino-3-hydroxyphenoxy)-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]phenol.
What is the SMILES notation for 2-amino-5-[[5'-(4-amino-3-hydroxyphenoxy)-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]phenol?
The canonical SMILES for 2-amino-5-[[5'-(4-amino-3-hydroxyphenoxy)-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]phenol is Cc1cc2c(cc1Oc1ccc(N)c(O)c1)C1(CC2(C)C)CC(C)(C)c2cc(C)c(Oc3ccc(N)c(O)c3)cc21.
What is the InChIKey of 2-amino-5-[[5'-(4-amino-3-hydroxyphenoxy)-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]phenol?
The InChIKey is VJBLVHHCFXMOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O4/c1-19-11-23-25(15-31(19)40-21-7-9-27(36)29(38)13-21)35(17-33(23,3)4)18-34(5,6)24-12-20(2)32(16-26(24)35)41-22-8-10-28(37)30(39)14-22/h7-16,38-39H,17-18,36-37H2,1-6H3.
What are the key properties of 2-amino-5-[[5'-(4-amino-3-hydroxyphenoxy)-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]phenol?
2-amino-5-[[5'-(4-amino-3-hydroxyphenoxy)-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]phenol has a molecular weight of 550.70 g/mol, XLogP of 8.11, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[5'-(4-amino-3-hydroxyphenoxy)-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]phenol is sourced from PubChem (CID 161312466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).