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

C57H34N2S3 — CID 164783625

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

2-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole (PubChem CID 164783625) has the molecular formula C57H34N2S3 and a molecular weight of 843.11 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole
• PubChem CID: 164783625
• Molecular Formula: C57H34N2S3
• Molecular Weight: 843.11 g/mol
• Exact Mass: 842.19
• IUPAC Name: 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole
• SMILES: c1ccc2c(c1)Sc1ccccc1C21c2ccccc2-c2ccc(-c3ccc(-c4ccc(-c5cc(-c6nc7ccccc7s6)cc(-c6nc7ccccc7s6)c5)cc4)cc3)cc21
• InChI: InChI=1S/C57H34N2S3/c1-2-12-45-43(11-1)44-30-29-39(34-48(44)57(45)46-13-3-7-17-51(46)60-52-18-8-4-14-47(52)57)37-25-21-35(22-26-37)36-23-27-38(28-24-36)40-31-41(55-58-49-15-5-9-19-53(49)61-55)33-42(32-40)56-59-50-16-6-10-20-54(50)62-56/h1-34H
• InChIKey: NUVMWVMDTPWMGE-UHFFFAOYSA-N
• XLogP: 16.07
• TPSA: 25.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.11
LogP ≤ 5	16.07
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-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole?

The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole (CID 164783625) is 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole.

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

The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole is c1ccc2c(c1)Sc1ccccc1C21c2ccccc2-c2ccc(-c3ccc(-c4ccc(-c5cc(-c6nc7ccccc7s6)cc(-c6nc7ccccc7s6)c5)cc4)cc3)cc21.

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

The InChIKey is NUVMWVMDTPWMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N2S3/c1-2-12-45-43(11-1)44-30-29-39(34-48(44)57(45)46-13-3-7-17-51(46)60-52-18-8-4-14-47(52)57)37-25-21-35(22-26-37)36-23-27-38(28-24-36)40-31-41(55-58-49-15-5-9-19-53(49)61-55)33-42(32-40)56-59-50-16-6-10-20-54(50)62-56/h1-34H.

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

2-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole has a molecular weight of 843.11 g/mol, XLogP of 16.07, 5 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-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 164783625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).