2-tert-butyl-6-[4-[3-[5-[dideuterio(pyridin-4-yl)methyl]-2-pyridinyl]-5-(2-phenylpropan-2-yl)phenyl]-6-phenyl-1,3-benzothiazol-2-yl]-4-phenylphenol

C55H47N3OS — CID 164742703

IUPAC2-tert-butyl-6-[4-[3-[5-[dideuterio(pyridin-4-yl)methyl]-2-pyridinyl]-5-(2-phenylpropan-2-yl)phenyl]-6-phenyl-1,3-benzothiazol-2-yl]-4-phenylphenol
SMILES[2H]C([2H])(c1ccncc1)c1ccc(-c2cc(-c3cc(-c4ccccc4)cc4sc(-c5cc(-c6ccccc6)cc(C(C)(C)C)c5O)nc34)cc(C(C)(C)c3ccccc3)c2)nc1
InChIInChI=1S/C55H47N3OS/c1-54(2,3)48-33-40(38-15-9-6-10-16-38)32-47(52(48)59)53-58-51-46(31-41(34-50(51)60-53)39-17-11-7-12-18-39)42-28-43(30-45(29-42)55(4,5)44-19-13-8-14-20-44)49-22-21-37(35-57-49)27-36-23-25-56-26-24-36/h6-26,28-35,59H,27H2,1-5H3/i27D2
InChIKeyLMUPWQRKCUBKSZ-PJJHAARQSA-N
MW800.08 g/mol
LogP14.34
Rot. Bonds9

About 2-tert-butyl-6-[4-[3-[5-[dideuterio(pyridin-4-yl)methyl]-2-pyridinyl]-5-(2-phenylpropan-2-yl)phenyl]-6-phenyl-1,3-benzothiazol-2-yl]-4-phenylphenol

2-tert-butyl-6-[4-[3-[5-[dideuterio(pyridin-4-yl)methyl]-2-pyridinyl]-5-(2-phenylpropan-2-yl)phenyl]-6-phenyl-1,3-benzothiazol-2-yl]-4-phenylphenol (PubChem CID 164742703) has the molecular formula C55H47N3OS and a molecular weight of 800.08 g/mol. Its IUPAC name is 2-tert-butyl-6-[4-[3-[5-[dideuterio(pyridin-4-yl)methyl]-2-pyridinyl]-5-(2-phenylpropan-2-yl)phenyl]-6-phenyl-1,3-benzothiazol-2-yl]-4-phenylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-[4-[3-[5-[dideuterio(pyridin-4-yl)methyl]-2-pyridinyl]-5-(2-phenylpropan-2-yl)phenyl]-6-phenyl-1,3-benzothiazol-2-yl]-4-phenylphenol
PubChem CID164742703
Molecular FormulaC55H47N3OS
Molecular Weight800.08 g/mol
Exact Mass799.36
IUPAC Name2-tert-butyl-6-[4-[3-[5-[dideuterio(pyridin-4-yl)methyl]-2-pyridinyl]-5-(2-phenylpropan-2-yl)phenyl]-6-phenyl-1,3-benzothiazol-2-yl]-4-phenylphenol
SMILES[2H]C([2H])(c1ccncc1)c1ccc(-c2cc(-c3cc(-c4ccccc4)cc4sc(-c5cc(-c6ccccc6)cc(C(C)(C)C)c5O)nc34)cc(C(C)(C)c3ccccc3)c2)nc1
InChIInChI=1S/C55H47N3OS/c1-54(2,3)48-33-40(38-15-9-6-10-16-38)32-47(52(48)59)53-58-51-46(31-41(34-50(51)60-53)39-17-11-7-12-18-39)42-28-43(30-45(29-42)55(4,5)44-19-13-8-14-20-44)49-22-21-37(35-57-49)27-36-23-25-56-26-24-36/h6-26,28-35,59H,27H2,1-5H3/i27D2
InChIKeyLMUPWQRKCUBKSZ-PJJHAARQSA-N
XLogP14.34
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.08
LogP ≤ 514.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-tert-butyl-6-[4-[3-[5-[dideuterio(pyridin-4-yl)methyl]-2-pyridinyl]-5-(2-phenylpropan-2-yl)phenyl]-6-phenyl-1,3-benzothiazol-2-yl]-4-phenylphenol 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-tert-butyl-6-[4-[3-[5-(1-deuterio-1-pyridin-4-ylethyl)-2-pyridinyl]-5-(2-phenylpropan-2-yl)benzene-2-id-1-yl]-6-phenyl-1,3-benzothiazol-2-yl]-4-phenylphenol;platinum
CID 164743342
4-benzyl-2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol
CID 164742974
2-[4-[3-[5-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol
CID 164742445
2-(6-dibenzothiophen-2-yl-3-pyridinyl)-6-(3-phenylphenyl)-4-(3-pyridin-3-ylphenyl)-1,3-benzothiazole
CID 176760162
2-[4-[3-benzyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1,3-benzothiazol-2-yl]-4,6-ditert-butylphenol;platinum
CID 164743352
4-tert-butyl-2-[6-tert-butyl-4-[3-(6-tert-butylquinolin-8-yl)-5-phenylphenyl]-1,3-benzothiazol-2-yl]phenol
CID 177110945
2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]benzene-6-id-1-yl]-1,3-benzothiazol-2-yl]-4-(1-phenylethyl)phenol;platinum
CID 164742075
4,6-bis[3-(4-ethylphenyl)phenyl]-2-(4-pyridin-3-ylphenyl)-1,3-benzothiazole
CID 145437093
2,4-ditert-butyl-6-[1-methyl-4-[3-(2-phenylpropan-2-yl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 164743078
2,4-ditert-butyl-6-[4-(2-phenylpropan-2-yl)-6-[3-phenyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol
CID 164742018
2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)naphtho[1,2-b][1]benzofuran-10-yl]-1,3-benzothiazol-2-yl]phenol
CID 164772037
2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]-7-[3-phenyl-5-(5-trimethylsilyl-2-pyridinyl)phenyl]imidazo[4,5-b]pyridin-2-yl]phenol
CID 140864969

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[4-[3-[5-[dideuterio(pyridin-4-yl)methyl]-2-pyridinyl]-5-(2-phenylpropan-2-yl)phenyl]-6-phenyl-1,3-benzothiazol-2-yl]-4-phenylphenol?
The IUPAC name of 2-tert-butyl-6-[4-[3-[5-[dideuterio(pyridin-4-yl)methyl]-2-pyridinyl]-5-(2-phenylpropan-2-yl)phenyl]-6-phenyl-1,3-benzothiazol-2-yl]-4-phenylphenol (CID 164742703) is 2-tert-butyl-6-[4-[3-[5-[dideuterio(pyridin-4-yl)methyl]-2-pyridinyl]-5-(2-phenylpropan-2-yl)phenyl]-6-phenyl-1,3-benzothiazol-2-yl]-4-phenylphenol.
What is the SMILES notation for 2-tert-butyl-6-[4-[3-[5-[dideuterio(pyridin-4-yl)methyl]-2-pyridinyl]-5-(2-phenylpropan-2-yl)phenyl]-6-phenyl-1,3-benzothiazol-2-yl]-4-phenylphenol?
The canonical SMILES for 2-tert-butyl-6-[4-[3-[5-[dideuterio(pyridin-4-yl)methyl]-2-pyridinyl]-5-(2-phenylpropan-2-yl)phenyl]-6-phenyl-1,3-benzothiazol-2-yl]-4-phenylphenol is [2H]C([2H])(c1ccncc1)c1ccc(-c2cc(-c3cc(-c4ccccc4)cc4sc(-c5cc(-c6ccccc6)cc(C(C)(C)C)c5O)nc34)cc(C(C)(C)c3ccccc3)c2)nc1.
What is the InChIKey of 2-tert-butyl-6-[4-[3-[5-[dideuterio(pyridin-4-yl)methyl]-2-pyridinyl]-5-(2-phenylpropan-2-yl)phenyl]-6-phenyl-1,3-benzothiazol-2-yl]-4-phenylphenol?
The InChIKey is LMUPWQRKCUBKSZ-PJJHAARQSA-N. The full InChI is InChI=1S/C55H47N3OS/c1-54(2,3)48-33-40(38-15-9-6-10-16-38)32-47(52(48)59)53-58-51-46(31-41(34-50(51)60-53)39-17-11-7-12-18-39)42-28-43(30-45(29-42)55(4,5)44-19-13-8-14-20-44)49-22-21-37(35-57-49)27-36-23-25-56-26-24-36/h6-26,28-35,59H,27H2,1-5H3/i27D2.
What are the key properties of 2-tert-butyl-6-[4-[3-[5-[dideuterio(pyridin-4-yl)methyl]-2-pyridinyl]-5-(2-phenylpropan-2-yl)phenyl]-6-phenyl-1,3-benzothiazol-2-yl]-4-phenylphenol?
2-tert-butyl-6-[4-[3-[5-[dideuterio(pyridin-4-yl)methyl]-2-pyridinyl]-5-(2-phenylpropan-2-yl)phenyl]-6-phenyl-1,3-benzothiazol-2-yl]-4-phenylphenol has a molecular weight of 800.08 g/mol, XLogP of 14.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[4-[3-[5-[dideuterio(pyridin-4-yl)methyl]-2-pyridinyl]-5-(2-phenylpropan-2-yl)phenyl]-6-phenyl-1,3-benzothiazol-2-yl]-4-phenylphenol is sourced from PubChem (CID 164742703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).