2-[3-(1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-thioxanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole

C51H30N2S3 — CID 164783634

About 2-[3-(1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-thioxanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole

2-[3-(1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-thioxanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole (PubChem CID 164783634) has the molecular formula C51H30N2S3 and a molecular weight of 767.02 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-thioxanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-thioxanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole
• PubChem CID: 164783634
• Molecular Formula: C51H30N2S3
• Molecular Weight: 767.02 g/mol
• Exact Mass: 766.16
• IUPAC Name: 2-[3-(1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-thioxanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole
• SMILES: c1ccc2c(c1)Sc1ccccc1C21c2ccccc2-c2c(-c3ccc(-c4cc(-c5nc6ccccc6s5)cc(-c5nc6ccccc6s5)c4)cc3)cccc21
• InChI: InChI=1S/C51H30N2S3/c1-2-14-38-37(12-1)48-36(13-11-17-41(48)51(38)39-15-3-7-20-44(39)54-45-21-8-4-16-40(45)51)32-26-24-31(25-27-32)33-28-34(49-52-42-18-5-9-22-46(42)55-49)30-35(29-33)50-53-43-19-6-10-23-47(43)56-50/h1-30H
• InChIKey: WVBWKUVZOIDBIM-UHFFFAOYSA-N
• XLogP: 14.40
• TPSA: 25.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.02
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-thioxanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole?

The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-thioxanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole (CID 164783634) is 2-[3-(1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-thioxanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-thioxanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole?

The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-thioxanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole is c1ccc2c(c1)Sc1ccccc1C21c2ccccc2-c2c(-c3ccc(-c4cc(-c5nc6ccccc6s5)cc(-c5nc6ccccc6s5)c4)cc3)cccc21.

What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-thioxanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole?

The InChIKey is WVBWKUVZOIDBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N2S3/c1-2-14-38-37(12-1)48-36(13-11-17-41(48)51(38)39-15-3-7-20-44(39)54-45-21-8-4-16-40(45)51)32-26-24-31(25-27-32)33-28-34(49-52-42-18-5-9-22-46(42)55-49)30-35(29-33)50-53-43-19-6-10-23-47(43)56-50/h1-30H.

What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-thioxanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole?

2-[3-(1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-thioxanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole has a molecular weight of 767.02 g/mol, XLogP of 14.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-thioxanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 164783634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).