2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]-1,3-benzothiazole

C47H29N3S2 — CID 147631874

IUPAC2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]-1,3-benzothiazole
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5sc6cc(-c7nc8ccccc8s7)ccc6c45)n3)cc2)cc1
InChIInChI=1S/C47H29N3S2/c1-3-11-30(12-4-1)32-21-23-33(24-22-32)40-29-41(35-16-9-15-34(27-35)31-13-5-2-6-14-31)49-46(48-40)38-17-10-20-43-45(38)37-26-25-36(28-44(37)51-43)47-50-39-18-7-8-19-42(39)52-47/h1-29H
InChIKeyGFWJGGXZIITSQV-UHFFFAOYSA-N
MW699.90 g/mol
LogP13.46
Rot. Bonds6

About 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]-1,3-benzothiazole

2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]-1,3-benzothiazole (PubChem CID 147631874) has the molecular formula C47H29N3S2 and a molecular weight of 699.90 g/mol. Its IUPAC name is 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]-1,3-benzothiazole
PubChem CID147631874
Molecular FormulaC47H29N3S2
Molecular Weight699.90 g/mol
Exact Mass699.18
IUPAC Name2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]-1,3-benzothiazole
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5sc6cc(-c7nc8ccccc8s7)ccc6c45)n3)cc2)cc1
InChIInChI=1S/C47H29N3S2/c1-3-11-30(12-4-1)32-21-23-33(24-22-32)40-29-41(35-16-9-15-34(27-35)31-13-5-2-6-14-31)49-46(48-40)38-17-10-20-43-45(38)37-26-25-36(28-44(37)51-43)47-50-39-18-7-8-19-42(39)52-47/h1-29H
InChIKeyGFWJGGXZIITSQV-UHFFFAOYSA-N
XLogP13.46
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.90
LogP ≤ 513.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine
CID 155328619
2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzothiazole
CID 148966592
4-[7-(1,3-benzothiazol-2-yl)dibenzothiophen-1-yl]-N-methyl-N,6-diphenyl-1,3,5-triazin-2-amine
CID 160858377
2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole;2-[9-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole
CID 158968837
4-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-N,N-diphenylaniline
CID 169280921
2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine
CID 134199317
2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 155328928
2-[9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzothiazole
CID 148624256
2-phenyl-6-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole
CID 170681628
2,4-diphenyl-6-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 155050162
2-[7-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 155328784

Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]-1,3-benzothiazole (CID 147631874) is 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]-1,3-benzothiazole is c1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5sc6cc(-c7nc8ccccc8s7)ccc6c45)n3)cc2)cc1.
What is the InChIKey of 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]-1,3-benzothiazole?
The InChIKey is GFWJGGXZIITSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3S2/c1-3-11-30(12-4-1)32-21-23-33(24-22-32)40-29-41(35-16-9-15-34(27-35)31-13-5-2-6-14-31)49-46(48-40)38-17-10-20-43-45(38)37-26-25-36(28-44(37)51-43)47-50-39-18-7-8-19-42(39)52-47/h1-29H.
What are the key properties of 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]-1,3-benzothiazole?
2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]-1,3-benzothiazole has a molecular weight of 699.90 g/mol, XLogP of 13.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 147631874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).