7-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-1,3-benzothiazole

C29H19N3S — CID 153310040

IUPAC7-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-1,3-benzothiazole
SMILESc1ccc(-c2cc(-c3cccc4nc(-c5ccccc5)sc34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C29H19N3S/c1-4-11-20(12-5-1)25-19-26(31-28(30-25)21-13-6-2-7-14-21)23-17-10-18-24-27(23)33-29(32-24)22-15-8-3-9-16-22/h1-19H
InChIKeyHVMSKFUBHXATOF-UHFFFAOYSA-N
MW441.56 g/mol
LogP7.75
Rot. Bonds4

About 7-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-1,3-benzothiazole

7-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-1,3-benzothiazole (PubChem CID 153310040) has the molecular formula C29H19N3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 7-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-1,3-benzothiazole.

Molecular Properties

Compound Name7-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-1,3-benzothiazole
PubChem CID153310040
Molecular FormulaC29H19N3S
Molecular Weight441.56 g/mol
Exact Mass441.13
IUPAC Name7-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-1,3-benzothiazole
SMILESc1ccc(-c2cc(-c3cccc4nc(-c5ccccc5)sc34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C29H19N3S/c1-4-11-20(12-5-1)25-19-26(31-28(30-25)21-13-6-2-7-14-21)23-17-10-18-24-27(23)33-29(32-24)22-15-8-3-9-16-22/h1-19H
InChIKeyHVMSKFUBHXATOF-UHFFFAOYSA-N
XLogP7.75
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-7-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole;2-phenyl-7-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole;2-phenyl-7-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
CID 161177703
2-phenyl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-1,3-benzothiazole
CID 147940482
2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine
CID 155328556
6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzothiazole
CID 147316036
2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole
CID 153310133
4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2-phenyl-1,3-benzothiazole
CID 153310370
2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole
CID 153310152
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[5-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]naphthalen-1-yl]pyrimidine
CID 122470462
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-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 129099147
4-naphthalen-1-yl-2,6-diphenylpyrimidine
CID 71273252
2-phenyl-4-(2-phenylphenyl)-6-[4-[2-[2-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]pyrimidine
CID 167202425

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-1,3-benzothiazole?
The IUPAC name of 7-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-1,3-benzothiazole (CID 153310040) is 7-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-1,3-benzothiazole.
What is the SMILES notation for 7-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-1,3-benzothiazole?
The canonical SMILES for 7-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-1,3-benzothiazole is c1ccc(-c2cc(-c3cccc4nc(-c5ccccc5)sc34)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 7-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-1,3-benzothiazole?
The InChIKey is HVMSKFUBHXATOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3S/c1-4-11-20(12-5-1)25-19-26(31-28(30-25)21-13-6-2-7-14-21)23-17-10-18-24-27(23)33-29(32-24)22-15-8-3-9-16-22/h1-19H.
What are the key properties of 7-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-1,3-benzothiazole?
7-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-1,3-benzothiazole has a molecular weight of 441.56 g/mol, XLogP of 7.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-1,3-benzothiazole is sourced from PubChem (CID 153310040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).