2,4-ditert-butyl-6-[4-[1-[3-(N-phenylanilino)phenyl]isoquinolin-3-yl]-1,3-benzothiazol-2-yl]phenol

C48H43N3OS — CID 140906034

IUPAC2,4-ditert-butyl-6-[4-[1-[3-(N-phenylanilino)phenyl]isoquinolin-3-yl]-1,3-benzothiazol-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2nc3c(-c4cc5ccccc5c(-c5cccc(N(c6ccccc6)c6ccccc6)c5)n4)cccc3s2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C48H43N3OS/c1-47(2,3)33-29-39(45(52)40(30-33)48(4,5)6)46-50-44-38(25-16-26-42(44)53-46)41-28-31-17-13-14-24-37(31)43(49-41)32-18-15-23-36(27-32)51(34-19-9-7-10-20-34)35-21-11-8-12-22-35/h7-30,52H,1-6H3
InChIKeyKQUBXOPBQJLRNB-UHFFFAOYSA-N
MW709.96 g/mol
LogP13.62
Rot. Bonds6

About 2,4-ditert-butyl-6-[4-[1-[3-(N-phenylanilino)phenyl]isoquinolin-3-yl]-1,3-benzothiazol-2-yl]phenol

2,4-ditert-butyl-6-[4-[1-[3-(N-phenylanilino)phenyl]isoquinolin-3-yl]-1,3-benzothiazol-2-yl]phenol (PubChem CID 140906034) has the molecular formula C48H43N3OS and a molecular weight of 709.96 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[1-[3-(N-phenylanilino)phenyl]isoquinolin-3-yl]-1,3-benzothiazol-2-yl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[4-[1-[3-(N-phenylanilino)phenyl]isoquinolin-3-yl]-1,3-benzothiazol-2-yl]phenol
PubChem CID140906034
Molecular FormulaC48H43N3OS
Molecular Weight709.96 g/mol
Exact Mass709.31
IUPAC Name2,4-ditert-butyl-6-[4-[1-[3-(N-phenylanilino)phenyl]isoquinolin-3-yl]-1,3-benzothiazol-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2nc3c(-c4cc5ccccc5c(-c5cccc(N(c6ccccc6)c6ccccc6)c5)n4)cccc3s2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C48H43N3OS/c1-47(2,3)33-29-39(45(52)40(30-33)48(4,5)6)46-50-44-38(25-16-26-42(44)53-46)41-28-31-17-13-14-24-37(31)43(49-41)32-18-15-23-36(27-32)51(34-19-9-7-10-20-34)35-21-11-8-12-22-35/h7-30,52H,1-6H3
InChIKeyKQUBXOPBQJLRNB-UHFFFAOYSA-N
XLogP13.62
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.96
LogP ≤ 513.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-ditert-butyl-6-[1-phenyl-4-[1-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-3-yl]benzimidazol-2-yl]phenol
CID 140906006
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-[4-[8-(4-phenyl-2-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]-1,3-benzothiazol-2-yl]phenol
CID 164772060
2,4-ditert-butyl-6-[5-phenyl-6-[3-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol
CID 153304170
2,4-ditert-butyl-6-[2-[3-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenol
CID 153280498
4-phenyl-2-[4-[3-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-1-yl]-1,3-benzothiazol-2-yl]phenol
CID 140906031
2,4-ditert-butyl-6-[1-methyl-4-[1-[3-(N-phenylanilino)benzene-6-id-1-yl]-[1]benzofuro[2,3-c]pyridin-3-yl]benzimidazol-2-yl]phenol;2,4-ditert-butyl-6-[1-methyl-4-[1-[3-(N-phenylanilino)benzene-6-id-1-yl]isoquinolin-3-yl]benzimidazol-2-yl]phenol;2,4-ditert-butyl-6-[1-methyl-4-[3-[3-(N-phenylanilino)benzene-6-id-1-yl]isoquinolin-1-yl]benzimidazol-2-yl]phenol;2,4-ditert-butyl-6-[4-[1-[3-(N-phenylanilino)benzene-6-id-1-yl]-[1]benzofuro[2,3-c]pyridin-3-yl]-1,3-benzothiazol-2-yl]phenol;2,4-ditert-butyl-6-[4-[1-[3-(N-phenylanilino)benzene-6-id-1-yl]isoquinolin-3-yl]-1,3-benzothiazol-2-yl]phenol;2,4-ditert-butyl-6-[1-phenyl-4-[1-[3-(N-phenylanilino)benzene-6-id-1-yl]-[1]benzofuro[2,3-c]pyridin-3-yl]benzimidazol-2-yl]phenol;2,4-ditert-butyl-6-[1-phenyl-4-[1-[3-(N-phenylanilino)benzene-6-id-1-yl]isoquinolin-3-yl]benzimidazol-2-yl]phenol;2,4-ditert-butyl-6-[3-phenyl-7-[3-[3-(N-phenylanilino)benzene-6-id-1-yl]isoquinolin-1-yl]-3H-indol-2-yl]phenol;platinum
CID 162163979
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
2,4-ditert-butyl-6-[6-[3-tert-butyl-5-(N-[4-(2-naphthalen-1-ylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-phenyl-2-pyridinyl]phenol
CID 164742595
2-[4-[3-[N-(5,6,7,8-tetrahydroisoquinolin-1-yl)anilino]phenyl]-1,3-benzothiazol-2-yl]phenol
CID 140902900
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-ditert-butyl-6-[4-[3-[naphthalen-1-yl-(4-pyridin-4-yl-2-pyridinyl)amino]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenol
CID 153280578

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-[1-[3-(N-phenylanilino)phenyl]isoquinolin-3-yl]-1,3-benzothiazol-2-yl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[4-[1-[3-(N-phenylanilino)phenyl]isoquinolin-3-yl]-1,3-benzothiazol-2-yl]phenol (CID 140906034) is 2,4-ditert-butyl-6-[4-[1-[3-(N-phenylanilino)phenyl]isoquinolin-3-yl]-1,3-benzothiazol-2-yl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[4-[1-[3-(N-phenylanilino)phenyl]isoquinolin-3-yl]-1,3-benzothiazol-2-yl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[4-[1-[3-(N-phenylanilino)phenyl]isoquinolin-3-yl]-1,3-benzothiazol-2-yl]phenol is CC(C)(C)c1cc(-c2nc3c(-c4cc5ccccc5c(-c5cccc(N(c6ccccc6)c6ccccc6)c5)n4)cccc3s2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[4-[1-[3-(N-phenylanilino)phenyl]isoquinolin-3-yl]-1,3-benzothiazol-2-yl]phenol?
The InChIKey is KQUBXOPBQJLRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43N3OS/c1-47(2,3)33-29-39(45(52)40(30-33)48(4,5)6)46-50-44-38(25-16-26-42(44)53-46)41-28-31-17-13-14-24-37(31)43(49-41)32-18-15-23-36(27-32)51(34-19-9-7-10-20-34)35-21-11-8-12-22-35/h7-30,52H,1-6H3.
What are the key properties of 2,4-ditert-butyl-6-[4-[1-[3-(N-phenylanilino)phenyl]isoquinolin-3-yl]-1,3-benzothiazol-2-yl]phenol?
2,4-ditert-butyl-6-[4-[1-[3-(N-phenylanilino)phenyl]isoquinolin-3-yl]-1,3-benzothiazol-2-yl]phenol has a molecular weight of 709.96 g/mol, XLogP of 13.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[4-[1-[3-(N-phenylanilino)phenyl]isoquinolin-3-yl]-1,3-benzothiazol-2-yl]phenol is sourced from PubChem (CID 140906034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).