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

C51H30N2S3 — CID 164783540

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

2-[3-(1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl)phenyl]-1,3-benzothiazole (PubChem CID 164783540) 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]-3-ylphenyl)phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl)phenyl]-1,3-benzothiazole
• PubChem CID: 164783540
• 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]-3-ylphenyl)phenyl]-1,3-benzothiazole
• SMILES: c1ccc2c(c1)Sc1ccccc1C21c2ccccc2-c2cc(-c3ccc(-c4cc(-c5nc6ccccc6s5)cc(-c5nc6ccccc6s5)c4)cc3)ccc21
• InChI: InChI=1S/C51H30N2S3/c1-2-12-39-37(11-1)38-30-33(25-26-40(38)51(39)41-13-3-7-17-45(41)54-46-18-8-4-14-42(46)51)31-21-23-32(24-22-31)34-27-35(49-52-43-15-5-9-19-47(43)55-49)29-36(28-34)50-53-44-16-6-10-20-48(44)56-50/h1-30H
• InChIKey: NUDBMPUEANOWRV-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]-3-ylphenyl)phenyl]-1,3-benzothiazole?

The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl)phenyl]-1,3-benzothiazole (CID 164783540) is 2-[3-(1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-thioxanthene]-3-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]-3-ylphenyl)phenyl]-1,3-benzothiazole?

The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl)phenyl]-1,3-benzothiazole is c1ccc2c(c1)Sc1ccccc1C21c2ccccc2-c2cc(-c3ccc(-c4cc(-c5nc6ccccc6s5)cc(-c5nc6ccccc6s5)c4)cc3)ccc21.

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

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

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

2-[3-(1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-thioxanthene]-3-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]-3-ylphenyl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 164783540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).