4-tert-butyl-2-[9-[5-tert-butyl-3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxyphenyl]-1,10-phenanthrolin-2-yl]-6-(5-tert-butyl-2-hydroxyphenyl)phenol

C52H56N2O4 — CID 135961667

IUPAC4-tert-butyl-2-[9-[5-tert-butyl-3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxyphenyl]-1,10-phenanthrolin-2-yl]-6-(5-tert-butyl-2-hydroxyphenyl)phenol
SMILESCC(C)(C)c1ccc(O)c(-c2cc(C(C)(C)C)cc(-c3ccc4ccc5ccc(-c6cc(C(C)(C)C)cc(-c7cc(C(C)(C)C)ccc7O)c6O)nc5c4n3)c2O)c1
InChIInChI=1S/C52H56N2O4/c1-49(2,3)31-17-21-43(55)35(23-31)37-25-33(51(7,8)9)27-39(47(37)57)41-19-15-29-13-14-30-16-20-42(54-46(30)45(29)53-41)40-28-34(52(10,11)12)26-38(48(40)58)36-24-32(50(4,5)6)18-22-44(36)56/h13-28,55-58H,1-12H3
InChIKeyIZMQBEUACZTMIE-UHFFFAOYSA-N
MW773.03 g/mol
LogP13.46
Rot. Bonds4

About 4-tert-butyl-2-[9-[5-tert-butyl-3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxyphenyl]-1,10-phenanthrolin-2-yl]-6-(5-tert-butyl-2-hydroxyphenyl)phenol

4-tert-butyl-2-[9-[5-tert-butyl-3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxyphenyl]-1,10-phenanthrolin-2-yl]-6-(5-tert-butyl-2-hydroxyphenyl)phenol (PubChem CID 135961667) has the molecular formula C52H56N2O4 and a molecular weight of 773.03 g/mol. Its IUPAC name is 4-tert-butyl-2-[9-[5-tert-butyl-3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxyphenyl]-1,10-phenanthrolin-2-yl]-6-(5-tert-butyl-2-hydroxyphenyl)phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[9-[5-tert-butyl-3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxyphenyl]-1,10-phenanthrolin-2-yl]-6-(5-tert-butyl-2-hydroxyphenyl)phenol
PubChem CID135961667
Molecular FormulaC52H56N2O4
Molecular Weight773.03 g/mol
Exact Mass772.42
IUPAC Name4-tert-butyl-2-[9-[5-tert-butyl-3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxyphenyl]-1,10-phenanthrolin-2-yl]-6-(5-tert-butyl-2-hydroxyphenyl)phenol
SMILESCC(C)(C)c1ccc(O)c(-c2cc(C(C)(C)C)cc(-c3ccc4ccc5ccc(-c6cc(C(C)(C)C)cc(-c7cc(C(C)(C)C)ccc7O)c6O)nc5c4n3)c2O)c1
InChIInChI=1S/C52H56N2O4/c1-49(2,3)31-17-21-43(55)35(23-31)37-25-33(51(7,8)9)27-39(47(37)57)41-19-15-29-13-14-30-16-20-42(54-46(30)45(29)53-41)40-28-34(52(10,11)12)26-38(48(40)58)36-24-32(50(4,5)6)18-22-44(36)56/h13-28,55-58H,1-12H3
InChIKeyIZMQBEUACZTMIE-UHFFFAOYSA-N
XLogP13.46
TPSA106.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.03
LogP ≤ 513.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-tert-butyl-2-[9-[5-tert-butyl-3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxyphenyl]-1,10-phenanthrolin-2-yl]-6-(5-tert-butyl-2-hydroxyphenyl)phenol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[9-[5-tert-butyl-3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxyphenyl]-1,10-phenanthrolin-2-yl]-6-(5-tert-butyl-2-hydroxyphenyl)phenol?
The IUPAC name of 4-tert-butyl-2-[9-[5-tert-butyl-3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxyphenyl]-1,10-phenanthrolin-2-yl]-6-(5-tert-butyl-2-hydroxyphenyl)phenol (CID 135961667) is 4-tert-butyl-2-[9-[5-tert-butyl-3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxyphenyl]-1,10-phenanthrolin-2-yl]-6-(5-tert-butyl-2-hydroxyphenyl)phenol.
What is the SMILES notation for 4-tert-butyl-2-[9-[5-tert-butyl-3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxyphenyl]-1,10-phenanthrolin-2-yl]-6-(5-tert-butyl-2-hydroxyphenyl)phenol?
The canonical SMILES for 4-tert-butyl-2-[9-[5-tert-butyl-3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxyphenyl]-1,10-phenanthrolin-2-yl]-6-(5-tert-butyl-2-hydroxyphenyl)phenol is CC(C)(C)c1ccc(O)c(-c2cc(C(C)(C)C)cc(-c3ccc4ccc5ccc(-c6cc(C(C)(C)C)cc(-c7cc(C(C)(C)C)ccc7O)c6O)nc5c4n3)c2O)c1.
What is the InChIKey of 4-tert-butyl-2-[9-[5-tert-butyl-3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxyphenyl]-1,10-phenanthrolin-2-yl]-6-(5-tert-butyl-2-hydroxyphenyl)phenol?
The InChIKey is IZMQBEUACZTMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56N2O4/c1-49(2,3)31-17-21-43(55)35(23-31)37-25-33(51(7,8)9)27-39(47(37)57)41-19-15-29-13-14-30-16-20-42(54-46(30)45(29)53-41)40-28-34(52(10,11)12)26-38(48(40)58)36-24-32(50(4,5)6)18-22-44(36)56/h13-28,55-58H,1-12H3.
What are the key properties of 4-tert-butyl-2-[9-[5-tert-butyl-3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxyphenyl]-1,10-phenanthrolin-2-yl]-6-(5-tert-butyl-2-hydroxyphenyl)phenol?
4-tert-butyl-2-[9-[5-tert-butyl-3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxyphenyl]-1,10-phenanthrolin-2-yl]-6-(5-tert-butyl-2-hydroxyphenyl)phenol has a molecular weight of 773.03 g/mol, XLogP of 13.46, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[9-[5-tert-butyl-3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxyphenyl]-1,10-phenanthrolin-2-yl]-6-(5-tert-butyl-2-hydroxyphenyl)phenol is sourced from PubChem (CID 135961667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).