4-tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]phenol

C44H39F3N2OS — CID 177110886

IUPAC4-tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]phenol
SMILESCc1ccnc2c(-c3cccc(-c4cc(-c5ccc(C(F)(F)F)cc5)cc5sc(-c6cc(C(C)(C)C)ccc6O)nc45)c3)cc(C(C)(C)C)cc12
InChIInChI=1S/C44H39F3N2OS/c1-25-17-18-48-39-33(25)23-32(43(5,6)7)24-35(39)28-10-8-9-27(19-28)34-20-29(26-11-13-30(14-12-26)44(45,46)47)21-38-40(34)49-41(51-38)36-22-31(42(2,3)4)15-16-37(36)50/h8-24,50H,1-7H3
InChIKeyGCAPLIULNQHIPM-UHFFFAOYSA-N
MW700.87 g/mol
LogP13.14
Rot. Bonds4

About 4-tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]phenol

4-tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]phenol (PubChem CID 177110886) has the molecular formula C44H39F3N2OS and a molecular weight of 700.87 g/mol. Its IUPAC name is 4-tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]phenol
PubChem CID177110886
Molecular FormulaC44H39F3N2OS
Molecular Weight700.87 g/mol
Exact Mass700.27
IUPAC Name4-tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]phenol
SMILESCc1ccnc2c(-c3cccc(-c4cc(-c5ccc(C(F)(F)F)cc5)cc5sc(-c6cc(C(C)(C)C)ccc6O)nc45)c3)cc(C(C)(C)C)cc12
InChIInChI=1S/C44H39F3N2OS/c1-25-17-18-48-39-33(25)23-32(43(5,6)7)24-35(39)28-10-8-9-27(19-28)34-20-29(26-11-13-30(14-12-26)44(45,46)47)21-38-40(34)49-41(51-38)36-22-31(42(2,3)4)15-16-37(36)50/h8-24,50H,1-7H3
InChIKeyGCAPLIULNQHIPM-UHFFFAOYSA-N
XLogP13.14
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.87
LogP ≤ 513.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(1,3-Benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenol
CID 90094594
4-[[[5-(1,3-Benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)pyridin-3-yl]amino]methyl]-2-(trifluoromethyl)phenol
CID 90094799
4-[[[5-(1,3-Benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol
CID 90094856
4-[[[5-(1,3-Benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-ethylphenol
CID 123917650
2-[[2-[6-(4-Fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol
CID 138712151
2-Tert-butyl-6-[[2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol
CID 138712287
2-[[2-(6-Butyl-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-fluorophenol
CID 138712342
2,4-Ditert-butyl-6-[[2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]phenol
CID 141679458
2-[[2-(6-Tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-fluorophenol
CID 141679495
2-[[2-[6-Tert-butyl-4-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-6-fluorophenol
CID 141679530
2-[[2-[6-Tert-butyl-4-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-3-fluorophenol
CID 141679771
2-[[2-[6-Tert-butyl-4-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-fluorophenol
CID 141679776

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]phenol?
The IUPAC name of 4-tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]phenol (CID 177110886) is 4-tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]phenol.
What is the SMILES notation for 4-tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]phenol?
The canonical SMILES for 4-tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]phenol is Cc1ccnc2c(-c3cccc(-c4cc(-c5ccc(C(F)(F)F)cc5)cc5sc(-c6cc(C(C)(C)C)ccc6O)nc45)c3)cc(C(C)(C)C)cc12.
What is the InChIKey of 4-tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]phenol?
The InChIKey is GCAPLIULNQHIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39F3N2OS/c1-25-17-18-48-39-33(25)23-32(43(5,6)7)24-35(39)28-10-8-9-27(19-28)34-20-29(26-11-13-30(14-12-26)44(45,46)47)21-38-40(34)49-41(51-38)36-22-31(42(2,3)4)15-16-37(36)50/h8-24,50H,1-7H3.
What are the key properties of 4-tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]phenol?
4-tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]phenol has a molecular weight of 700.87 g/mol, XLogP of 13.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]phenol is sourced from PubChem (CID 177110886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).