2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3-benzothiazole

C38H24N4S — CID 168797185

IUPAC2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc6ccccc6s5)cc4)cc3)nc(-c3ccc4ccccc4n3)n2)cc1
InChIInChI=1S/C38H24N4S/c1-2-8-27(9-3-1)34-24-35(41-37(40-34)33-23-22-28-10-4-5-11-31(28)39-33)29-18-14-25(15-19-29)26-16-20-30(21-17-26)38-42-32-12-6-7-13-36(32)43-38/h1-24H
InChIKeyKBWIKLRRJYVTDL-UHFFFAOYSA-N
MW568.71 g/mol
LogP9.97
Rot. Bonds5

About 2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3-benzothiazole

2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3-benzothiazole (PubChem CID 168797185) has the molecular formula C38H24N4S and a molecular weight of 568.71 g/mol. Its IUPAC name is 2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3-benzothiazole
PubChem CID168797185
Molecular FormulaC38H24N4S
Molecular Weight568.71 g/mol
Exact Mass568.17
IUPAC Name2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc6ccccc6s5)cc4)cc3)nc(-c3ccc4ccccc4n3)n2)cc1
InChIInChI=1S/C38H24N4S/c1-2-8-27(9-3-1)34-24-35(41-37(40-34)33-23-22-28-10-4-5-11-31(28)39-33)29-18-14-25(15-19-29)26-16-20-30(21-17-26)38-42-32-12-6-7-13-36(32)43-38/h1-24H
InChIKeyKBWIKLRRJYVTDL-UHFFFAOYSA-N
XLogP9.97
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.71
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole
CID 153310133
2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole
CID 153310152
2-[4-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-2-yl]quinoline
CID 168797174
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
2-[4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenylpyrimidin-2-yl]quinoline
CID 168797150
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
2-phenyl-6-[2-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-1,3-benzothiazole
CID 148990135
2-phenyl-6-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole
CID 170681628
2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 176740300
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3-benzothiazole
CID 134237425
6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzothiazole
CID 147316036
N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59707544

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3-benzothiazole (CID 168797185) is 2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3-benzothiazole is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc6ccccc6s5)cc4)cc3)nc(-c3ccc4ccccc4n3)n2)cc1.
What is the InChIKey of 2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3-benzothiazole?
The InChIKey is KBWIKLRRJYVTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N4S/c1-2-8-27(9-3-1)34-24-35(41-37(40-34)33-23-22-28-10-4-5-11-31(28)39-33)29-18-14-25(15-19-29)26-16-20-30(21-17-26)38-42-32-12-6-7-13-36(32)43-38/h1-24H.
What are the key properties of 2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3-benzothiazole?
2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3-benzothiazole has a molecular weight of 568.71 g/mol, XLogP of 9.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 168797185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).