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

C35H23N3S — CID 147316036

IUPAC6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzothiazole
SMILESc1ccc(-c2cc(-c3cccc(-c4ccc5nc(-c6ccccc6)sc5c4)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C35H23N3S/c1-4-11-24(12-5-1)31-23-32(37-34(36-31)25-13-6-2-7-14-25)29-18-10-17-27(21-29)28-19-20-30-33(22-28)39-35(38-30)26-15-8-3-9-16-26/h1-23H
InChIKeyCYWOKXHACRROCX-UHFFFAOYSA-N
MW517.66 g/mol
LogP9.42
Rot. Bonds5

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

6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzothiazole (PubChem CID 147316036) has the molecular formula C35H23N3S and a molecular weight of 517.66 g/mol. Its IUPAC name is 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzothiazole.

Molecular Properties

Compound Name6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzothiazole
PubChem CID147316036
Molecular FormulaC35H23N3S
Molecular Weight517.66 g/mol
Exact Mass517.16
IUPAC Name6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzothiazole
SMILESc1ccc(-c2cc(-c3cccc(-c4ccc5nc(-c6ccccc6)sc5c4)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C35H23N3S/c1-4-11-24(12-5-1)31-23-32(37-34(36-31)25-13-6-2-7-14-25)29-18-10-17-27(21-29)28-19-20-30-33(22-28)39-35(38-30)26-15-8-3-9-16-26/h1-23H
InChIKeyCYWOKXHACRROCX-UHFFFAOYSA-N
XLogP9.42
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.66
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-6-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole
CID 170681628
2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole
CID 153310133
6-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-1,3-benzothiazole
CID 153310078
2-phenyl-6-[2-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-1,3-benzothiazole
CID 148990135
2-phenyl-5-[4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 170681601
2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole
CID 153310152
2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 176740300
2-[9-[2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole
CID 159601324
2-[3-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 147771386
2-[4-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
CID 70829910
2,4-diphenyl-6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;bis(2,4-diphenyl-6-[4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine)
CID 163726860
2,4-diphenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidine
CID 58943731

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzothiazole?
The IUPAC name of 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzothiazole (CID 147316036) is 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzothiazole.
What is the SMILES notation for 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzothiazole?
The canonical SMILES for 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzothiazole is c1ccc(-c2cc(-c3cccc(-c4ccc5nc(-c6ccccc6)sc5c4)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzothiazole?
The InChIKey is CYWOKXHACRROCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23N3S/c1-4-11-24(12-5-1)31-23-32(37-34(36-31)25-13-6-2-7-14-25)29-18-10-17-27(21-29)28-19-20-30-33(22-28)39-35(38-30)26-15-8-3-9-16-26/h1-23H.
What are the key properties of 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzothiazole?
6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzothiazole has a molecular weight of 517.66 g/mol, XLogP of 9.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzothiazole is sourced from PubChem (CID 147316036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).