2-(6-dibenzothiophen-2-yl-3-pyridinyl)-6-(3-phenylphenyl)-4-(3-pyridin-3-ylphenyl)-1,3-benzothiazole

C47H29N3S2 — CID 176760162

IUPAC2-(6-dibenzothiophen-2-yl-3-pyridinyl)-6-(3-phenylphenyl)-4-(3-pyridin-3-ylphenyl)-1,3-benzothiazole
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc(-c5cccnc5)c4)c4nc(-c5ccc(-c6ccc7sc8ccccc8c7c6)nc5)sc4c3)c2)cc1
InChIInChI=1S/C47H29N3S2/c1-2-9-30(10-3-1)31-11-6-13-33(23-31)38-26-40(34-14-7-12-32(24-34)36-15-8-22-48-28-36)46-45(27-38)52-47(50-46)37-18-20-42(49-29-37)35-19-21-44-41(25-35)39-16-4-5-17-43(39)51-44/h1-29H
InChIKeyYRECAYXGSDDDGU-UHFFFAOYSA-N
MW699.90 g/mol
LogP13.46
Rot. Bonds6

About 2-(6-dibenzothiophen-2-yl-3-pyridinyl)-6-(3-phenylphenyl)-4-(3-pyridin-3-ylphenyl)-1,3-benzothiazole

2-(6-dibenzothiophen-2-yl-3-pyridinyl)-6-(3-phenylphenyl)-4-(3-pyridin-3-ylphenyl)-1,3-benzothiazole (PubChem CID 176760162) has the molecular formula C47H29N3S2 and a molecular weight of 699.90 g/mol. Its IUPAC name is 2-(6-dibenzothiophen-2-yl-3-pyridinyl)-6-(3-phenylphenyl)-4-(3-pyridin-3-ylphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(6-dibenzothiophen-2-yl-3-pyridinyl)-6-(3-phenylphenyl)-4-(3-pyridin-3-ylphenyl)-1,3-benzothiazole
PubChem CID176760162
Molecular FormulaC47H29N3S2
Molecular Weight699.90 g/mol
Exact Mass699.18
IUPAC Name2-(6-dibenzothiophen-2-yl-3-pyridinyl)-6-(3-phenylphenyl)-4-(3-pyridin-3-ylphenyl)-1,3-benzothiazole
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc(-c5cccnc5)c4)c4nc(-c5ccc(-c6ccc7sc8ccccc8c7c6)nc5)sc4c3)c2)cc1
InChIInChI=1S/C47H29N3S2/c1-2-9-30(10-3-1)31-11-6-13-33(23-31)38-26-40(34-14-7-12-32(24-34)36-15-8-22-48-28-36)46-45(27-38)52-47(50-46)37-18-20-42(49-29-37)35-19-21-44-41(25-35)39-16-4-5-17-43(39)51-44/h1-29H
InChIKeyYRECAYXGSDDDGU-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

Analyze 2-(6-dibenzothiophen-2-yl-3-pyridinyl)-6-(3-phenylphenyl)-4-(3-pyridin-3-ylphenyl)-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 171585774
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263335
4,6-bis[3-(4-ethylphenyl)phenyl]-2-(4-pyridin-3-ylphenyl)-1,3-benzothiazole
CID 145437093
4-(3-bromo-5-pyridin-3-ylphenyl)-6-dibenzothiophen-2-yl-2-phenylpyrimidine
CID 149414750
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 171584707
5-dibenzothiophen-2-yl-2-[10-(4-phenylphenyl)anthracen-9-yl]pyridine
CID 153187941
2-[3,5-di(dibenzothiophen-3-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130262719
4,6-bis(4-dibenzofuran-4-ylphenyl)-2-pyridin-3-yl-1,3-benzothiazole
CID 137473715
4-dibenzothiophen-2-yl-6-phenanthren-9-yl-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130262306
2-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 154954847
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 90050126
3-(3-dibenzothiophen-2-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine
CID 58410093

Frequently Asked Questions

What is the IUPAC name of 2-(6-dibenzothiophen-2-yl-3-pyridinyl)-6-(3-phenylphenyl)-4-(3-pyridin-3-ylphenyl)-1,3-benzothiazole?
The IUPAC name of 2-(6-dibenzothiophen-2-yl-3-pyridinyl)-6-(3-phenylphenyl)-4-(3-pyridin-3-ylphenyl)-1,3-benzothiazole (CID 176760162) is 2-(6-dibenzothiophen-2-yl-3-pyridinyl)-6-(3-phenylphenyl)-4-(3-pyridin-3-ylphenyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(6-dibenzothiophen-2-yl-3-pyridinyl)-6-(3-phenylphenyl)-4-(3-pyridin-3-ylphenyl)-1,3-benzothiazole?
The canonical SMILES for 2-(6-dibenzothiophen-2-yl-3-pyridinyl)-6-(3-phenylphenyl)-4-(3-pyridin-3-ylphenyl)-1,3-benzothiazole is c1ccc(-c2cccc(-c3cc(-c4cccc(-c5cccnc5)c4)c4nc(-c5ccc(-c6ccc7sc8ccccc8c7c6)nc5)sc4c3)c2)cc1.
What is the InChIKey of 2-(6-dibenzothiophen-2-yl-3-pyridinyl)-6-(3-phenylphenyl)-4-(3-pyridin-3-ylphenyl)-1,3-benzothiazole?
The InChIKey is YRECAYXGSDDDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3S2/c1-2-9-30(10-3-1)31-11-6-13-33(23-31)38-26-40(34-14-7-12-32(24-34)36-15-8-22-48-28-36)46-45(27-38)52-47(50-46)37-18-20-42(49-29-37)35-19-21-44-41(25-35)39-16-4-5-17-43(39)51-44/h1-29H.
What are the key properties of 2-(6-dibenzothiophen-2-yl-3-pyridinyl)-6-(3-phenylphenyl)-4-(3-pyridin-3-ylphenyl)-1,3-benzothiazole?
2-(6-dibenzothiophen-2-yl-3-pyridinyl)-6-(3-phenylphenyl)-4-(3-pyridin-3-ylphenyl)-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-(6-dibenzothiophen-2-yl-3-pyridinyl)-6-(3-phenylphenyl)-4-(3-pyridin-3-ylphenyl)-1,3-benzothiazole is sourced from PubChem (CID 176760162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).