2-tert-butyl-4-[2-[4-[2-[3-tert-butyl-4-hydroxy-5-(octyliminomethyl)phenyl]ethynyl]phenyl]ethynyl]-6-(octyliminomethyl)phenol

C48H64N2O2 — CID 136738351

IUPAC2-tert-butyl-4-[2-[4-[2-[3-tert-butyl-4-hydroxy-5-(octyliminomethyl)phenyl]ethynyl]phenyl]ethynyl]-6-(octyliminomethyl)phenol
SMILESCCCCCCCC/N=C/c1cc(C#Cc2ccc(C#Cc3cc(/C=N/CCCCCCCC)c(O)c(C(C)(C)C)c3)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C48H64N2O2/c1-9-11-13-15-17-19-29-49-35-41-31-39(33-43(45(41)51)47(3,4)5)27-25-37-21-23-38(24-22-37)26-28-40-32-42(46(52)44(34-40)48(6,7)8)36-50-30-20-18-16-14-12-10-2/h21-24,31-36,51-52H,9-20,29-30H2,1-8H3/b49-35+,50-36+
InChIKeyBVLMASATIRICBE-YVXAEKBZSA-N
MW701.05 g/mol
LogP12.05
Rot. Bonds16

About 2-tert-butyl-4-[2-[4-[2-[3-tert-butyl-4-hydroxy-5-(octyliminomethyl)phenyl]ethynyl]phenyl]ethynyl]-6-(octyliminomethyl)phenol

2-tert-butyl-4-[2-[4-[2-[3-tert-butyl-4-hydroxy-5-(octyliminomethyl)phenyl]ethynyl]phenyl]ethynyl]-6-(octyliminomethyl)phenol (PubChem CID 136738351) has the molecular formula C48H64N2O2 and a molecular weight of 701.05 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-[4-[2-[3-tert-butyl-4-hydroxy-5-(octyliminomethyl)phenyl]ethynyl]phenyl]ethynyl]-6-(octyliminomethyl)phenol.

Molecular Properties

Compound Name2-tert-butyl-4-[2-[4-[2-[3-tert-butyl-4-hydroxy-5-(octyliminomethyl)phenyl]ethynyl]phenyl]ethynyl]-6-(octyliminomethyl)phenol
PubChem CID136738351
Molecular FormulaC48H64N2O2
Molecular Weight701.05 g/mol
Exact Mass700.50
IUPAC Name2-tert-butyl-4-[2-[4-[2-[3-tert-butyl-4-hydroxy-5-(octyliminomethyl)phenyl]ethynyl]phenyl]ethynyl]-6-(octyliminomethyl)phenol
SMILESCCCCCCCC/N=C/c1cc(C#Cc2ccc(C#Cc3cc(/C=N/CCCCCCCC)c(O)c(C(C)(C)C)c3)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C48H64N2O2/c1-9-11-13-15-17-19-29-49-35-41-31-39(33-43(45(41)51)47(3,4)5)27-25-37-21-23-38(24-22-37)26-28-40-32-42(46(52)44(34-40)48(6,7)8)36-50-30-20-18-16-14-12-10-2/h21-24,31-36,51-52H,9-20,29-30H2,1-8H3/b49-35+,50-36+
InChIKeyBVLMASATIRICBE-YVXAEKBZSA-N
XLogP12.05
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.05
LogP ≤ 512.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-tert-butyl-4-[2-[4-[2-[3-tert-butyl-4-hydroxy-5-(octyliminomethyl)phenyl]ethynyl]phenyl]ethynyl]-6-(octyliminomethyl)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

4-butyl-2-tert-butyl-6-[3-[(5-butyl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol
CID 137167260
3-tert-butyl-2-hydroxy-5-[2-(4-hydroxyphenyl)ethynyl]benzaldehyde
CID 11709122
4-butan-2-yl-2-[3-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-6-tert-butylphenol
CID 137166474
4-(octadecyliminomethyl)benzene-1,3-diol
CID 135714970
2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propylamino]propyliminomethyl]phenol
CID 136835563
2-tert-butyl-6-[6-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]hexyliminomethyl]phenol;dichlorotitanium
CID 135979954
CID 173215314
CID 173215314
2-tert-butyl-6-[2-[(3-tert-butyl-2-hydroxy-5-iodophenyl)methylideneamino]ethyliminomethyl]-4-iodophenol
CID 136835032
2-tert-butyl-6-[3-[[3-tert-butyl-2-hydroxy-5-(2-methylpropyl)phenyl]methylideneamino]propyliminomethyl]-4-(2-methylpropyl)phenol
CID 137069343
2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol
CID 136790281
2-(octyliminomethyl)pyren-1-ol
CID 136703636
4-fluoro-2-(pentyliminomethyl)phenol
CID 144549323

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-[4-[2-[3-tert-butyl-4-hydroxy-5-(octyliminomethyl)phenyl]ethynyl]phenyl]ethynyl]-6-(octyliminomethyl)phenol?
The IUPAC name of 2-tert-butyl-4-[2-[4-[2-[3-tert-butyl-4-hydroxy-5-(octyliminomethyl)phenyl]ethynyl]phenyl]ethynyl]-6-(octyliminomethyl)phenol (CID 136738351) is 2-tert-butyl-4-[2-[4-[2-[3-tert-butyl-4-hydroxy-5-(octyliminomethyl)phenyl]ethynyl]phenyl]ethynyl]-6-(octyliminomethyl)phenol.
What is the SMILES notation for 2-tert-butyl-4-[2-[4-[2-[3-tert-butyl-4-hydroxy-5-(octyliminomethyl)phenyl]ethynyl]phenyl]ethynyl]-6-(octyliminomethyl)phenol?
The canonical SMILES for 2-tert-butyl-4-[2-[4-[2-[3-tert-butyl-4-hydroxy-5-(octyliminomethyl)phenyl]ethynyl]phenyl]ethynyl]-6-(octyliminomethyl)phenol is CCCCCCCC/N=C/c1cc(C#Cc2ccc(C#Cc3cc(/C=N/CCCCCCCC)c(O)c(C(C)(C)C)c3)cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-tert-butyl-4-[2-[4-[2-[3-tert-butyl-4-hydroxy-5-(octyliminomethyl)phenyl]ethynyl]phenyl]ethynyl]-6-(octyliminomethyl)phenol?
The InChIKey is BVLMASATIRICBE-YVXAEKBZSA-N. The full InChI is InChI=1S/C48H64N2O2/c1-9-11-13-15-17-19-29-49-35-41-31-39(33-43(45(41)51)47(3,4)5)27-25-37-21-23-38(24-22-37)26-28-40-32-42(46(52)44(34-40)48(6,7)8)36-50-30-20-18-16-14-12-10-2/h21-24,31-36,51-52H,9-20,29-30H2,1-8H3/b49-35+,50-36+.
What are the key properties of 2-tert-butyl-4-[2-[4-[2-[3-tert-butyl-4-hydroxy-5-(octyliminomethyl)phenyl]ethynyl]phenyl]ethynyl]-6-(octyliminomethyl)phenol?
2-tert-butyl-4-[2-[4-[2-[3-tert-butyl-4-hydroxy-5-(octyliminomethyl)phenyl]ethynyl]phenyl]ethynyl]-6-(octyliminomethyl)phenol has a molecular weight of 701.05 g/mol, XLogP of 12.05, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-[4-[2-[3-tert-butyl-4-hydroxy-5-(octyliminomethyl)phenyl]ethynyl]phenyl]ethynyl]-6-(octyliminomethyl)phenol is sourced from PubChem (CID 136738351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).