2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole

C35H23N3S — CID 153310152

IUPAC2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole
SMILESc1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc5sc(-c6ccccc6)nc5c4)n3)cc2)cc1
InChIInChI=1S/C35H23N3S/c1-4-10-24(11-5-1)25-16-18-27(19-17-25)31-23-30(26-12-6-2-7-13-26)36-34(37-31)29-20-21-33-32(22-29)38-35(39-33)28-14-8-3-9-15-28/h1-23H
InChIKeyMFROEJUUPFFQSY-UHFFFAOYSA-N
MW517.66 g/mol
LogP9.42
Rot. Bonds5

About 2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole

2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole (PubChem CID 153310152) has the molecular formula C35H23N3S and a molecular weight of 517.66 g/mol. Its IUPAC name is 2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole
PubChem CID153310152
Molecular FormulaC35H23N3S
Molecular Weight517.66 g/mol
Exact Mass517.16
IUPAC Name2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole
SMILESc1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc5sc(-c6ccccc6)nc5c4)n3)cc2)cc1
InChIInChI=1S/C35H23N3S/c1-4-10-24(11-5-1)25-16-18-27(19-17-25)31-23-30(26-12-6-2-7-13-26)36-34(37-31)29-20-21-33-32(22-29)38-35(39-33)28-14-8-3-9-15-28/h1-23H
InChIKeyMFROEJUUPFFQSY-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-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-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 147771386
2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole
CID 153310133
2-phenyl-6-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole
CID 170681628
5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(4-naphthalen-1-ylphenyl)-1,3-benzothiazole
CID 163738860
6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzothiazole
CID 147316036
2-phenyl-6-[2-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-1,3-benzothiazole
CID 148990135
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
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-2-phenyl-1,3-benzothiazole
CID 147367577

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole (CID 153310152) is 2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole is c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc5sc(-c6ccccc6)nc5c4)n3)cc2)cc1.
What is the InChIKey of 2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole?
The InChIKey is MFROEJUUPFFQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23N3S/c1-4-10-24(11-5-1)25-16-18-27(19-17-25)31-23-30(26-12-6-2-7-13-26)36-34(37-31)29-20-21-33-32(22-29)38-35(39-33)28-14-8-3-9-15-28/h1-23H.
What are the key properties of 2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole?
2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-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 2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 153310152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).