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

C41H27N3S — CID 153310133

IUPAC2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc6nc(-c7ccccc7)sc6c5)cc4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C41H27N3S/c1-4-10-28(11-5-1)29-16-20-31(21-17-29)37-27-38(43-40(42-37)33-12-6-2-7-13-33)32-22-18-30(19-23-32)35-24-25-36-39(26-35)45-41(44-36)34-14-8-3-9-15-34/h1-27H
InChIKeyXFPDRGRCOOTXOM-UHFFFAOYSA-N
MW593.76 g/mol
LogP11.09
Rot. Bonds6

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

2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole (PubChem CID 153310133) has the molecular formula C41H27N3S and a molecular weight of 593.76 g/mol. Its IUPAC name is 2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole
PubChem CID153310133
Molecular FormulaC41H27N3S
Molecular Weight593.76 g/mol
Exact Mass593.19
IUPAC Name2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc6nc(-c7ccccc7)sc6c5)cc4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C41H27N3S/c1-4-10-28(11-5-1)29-16-20-31(21-17-29)37-27-38(43-40(42-37)33-12-6-2-7-13-33)32-22-18-30(19-23-32)35-24-25-36-39(26-35)45-41(44-36)34-14-8-3-9-15-34/h1-27H
InChIKeyXFPDRGRCOOTXOM-UHFFFAOYSA-N
XLogP11.09
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.76
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzothiazole
CID 147316036
2-phenyl-6-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole
CID 170681628
2-phenyl-6-[2-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-1,3-benzothiazole
CID 148990135
6-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-1,3-benzothiazole
CID 153310078
2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole
CID 153310152
2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 153310249
2-phenyl-5-[4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 170681601
2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 176740300
2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3-benzothiazole
CID 168797185
2-phenyl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-1,3-benzothiazole
CID 147940482
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
2-[3-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 147771386

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole (CID 153310133) is 2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc6nc(-c7ccccc7)sc6c5)cc4)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole?
The InChIKey is XFPDRGRCOOTXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N3S/c1-4-10-28(11-5-1)29-16-20-31(21-17-29)37-27-38(43-40(42-37)33-12-6-2-7-13-33)32-22-18-30(19-23-32)35-24-25-36-39(26-35)45-41(44-36)34-14-8-3-9-15-34/h1-27H.
What are the key properties of 2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole?
2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole has a molecular weight of 593.76 g/mol, XLogP of 11.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 153310133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).