2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol

C50H46N2OS — CID 144935375

IUPAC2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol
SMILESCCC(C)(C)c1cc(-c2cc(-c3cccc(C4(c5ccccn5)c5ccccc5Sc5ccccc54)c3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C50H46N2OS/c1-7-49(5,6)38-29-34(28-37(32-38)48(2,3)4)35-30-42(52-43(31-35)39-19-8-11-22-44(39)53)33-17-16-18-36(27-33)50(47-25-14-15-26-51-47)40-20-9-12-23-45(40)54-46-24-13-10-21-41(46)50/h8-32,53H,7H2,1-6H3
InChIKeyPJSIELQAJBNLKU-UHFFFAOYSA-N
MW723.00 g/mol
LogP13.02
Rot. Bonds7

About 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol

2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol (PubChem CID 144935375) has the molecular formula C50H46N2OS and a molecular weight of 723.00 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol.

Molecular Properties

Compound Name2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol
PubChem CID144935375
Molecular FormulaC50H46N2OS
Molecular Weight723.00 g/mol
Exact Mass722.33
IUPAC Name2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol
SMILESCCC(C)(C)c1cc(-c2cc(-c3cccc(C4(c5ccccn5)c5ccccc5Sc5ccccc54)c3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C50H46N2OS/c1-7-49(5,6)38-29-34(28-37(32-38)48(2,3)4)35-30-42(52-43(31-35)39-19-8-11-22-44(39)53)33-17-16-18-36(27-33)50(47-25-14-15-26-51-47)40-20-9-12-23-45(40)54-46-24-13-10-21-41(46)50/h8-32,53H,7H2,1-6H3
InChIKeyPJSIELQAJBNLKU-UHFFFAOYSA-N
XLogP13.02
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.00
LogP ≤ 513.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]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

2,4-Ditert-butyl-6-pyridin-2-ylphenol
CID 139118275
2-[4-(3,5-Ditert-butylphenyl)-6-(4-fluoro-3-isoquinolin-3-ylphenyl)-2-pyridinyl]-3,6-difluorophenol
CID 136012898
2-[4-(3,5-Ditert-butylphenyl)-6-(2,6-difluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol
CID 136012905
2-[4-(3,5-Ditert-butylphenyl)-6-(3-pyridin-2-ylphenyl)-2-pyridinyl]-3,6-difluorophenol
CID 136012909
2-[4-(3,5-Ditert-butylphenyl)-6-(2,4-difluoro-5-pyridin-2-ylphenyl)-2-pyridinyl]phenol
CID 136012914
2-[4-(3,5-Ditert-butylphenyl)-6-(4-fluoro-3-pyridin-2-ylphenyl)-2-pyridinyl]phenol
CID 136012931
2-[4-(3,5-Ditert-butylphenyl)-6-(6-fluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol
CID 136012943
5-[[2-(2-Fluoropropan-2-ylsulfanyl)phenyl]methyl]-3-[[4-(4-methylcyclohexyl)phenyl]methyl]isoquinolin-6-ol
CID 136627684
2-[4-(3,5-Ditert-butylphenyl)-6-(4-fluoro-3-isoquinolin-3-ylphenyl)-2-pyridinyl]phenol
CID 136635372
2-[4-(3,5-Ditert-butylphenyl)-6-(6-ethenyl-2-fluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol
CID 137166838
3-(2,2-Dimethylpropyl)-6-[3-[3-[5-(2,2-dimethylpropyl)-6-fluoro-2-pyridinyl]phenyl]phenyl]-2-[2-(2,2-dimethylpropyl)-5-pyridin-2-ylphenyl]phenol
CID 156487298
2-[[Bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-tritylphenol
CID 102128798

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol?
The IUPAC name of 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol (CID 144935375) is 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol.
What is the SMILES notation for 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol?
The canonical SMILES for 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol is CCC(C)(C)c1cc(-c2cc(-c3cccc(C4(c5ccccn5)c5ccccc5Sc5ccccc54)c3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol?
The InChIKey is PJSIELQAJBNLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46N2OS/c1-7-49(5,6)38-29-34(28-37(32-38)48(2,3)4)35-30-42(52-43(31-35)39-19-8-11-22-44(39)53)33-17-16-18-36(27-33)50(47-25-14-15-26-51-47)40-20-9-12-23-45(40)54-46-24-13-10-21-41(46)50/h8-32,53H,7H2,1-6H3.
What are the key properties of 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol?
2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol has a molecular weight of 723.00 g/mol, XLogP of 13.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenyl]-2-pyridinyl]phenol is sourced from PubChem (CID 144935375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).