2-[3-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(trifluoromethyl)-1,3-benzothiazole

C53H28F6N2OS2 — CID 167089447

About 2-[3-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(trifluoromethyl)-1,3-benzothiazole

2-[3-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 167089447) has the molecular formula C53H28F6N2OS2 and a molecular weight of 886.94 g/mol. Its IUPAC name is 2-[3-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[3-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(trifluoromethyl)-1,3-benzothiazole
• PubChem CID: 167089447
• Molecular Formula: C53H28F6N2OS2
• Molecular Weight: 886.94 g/mol
• Exact Mass: 886.15
• IUPAC Name: 2-[3-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(trifluoromethyl)-1,3-benzothiazole
• SMILES: FC(F)(F)c1ccc2nc(-c3cc(-c4ccc(-c5ccc6c(c5)C5(c7ccccc7Oc7ccccc75)c5ccccc5-6)cc4)cc(-c4nc5ccc(C(F)(F)F)cc5s4)c3)sc2c1
• InChI: InChI=1S/C53H28F6N2OS2/c54-52(55,56)35-18-21-43-47(27-35)63-49(60-43)33-23-32(24-34(25-33)50-61-44-22-19-36(53(57,58)59)28-48(44)64-50)30-15-13-29(14-16-30)31-17-20-38-37-7-1-2-8-39(37)51(42(38)26-31)40-9-3-5-11-45(40)62-46-12-6-4-10-41(46)51/h1-28H
• InChIKey: XKTJTOLQIVQOCZ-UHFFFAOYSA-N
• XLogP: 16.08
• TPSA: 35.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.94
LogP ≤ 5	16.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(trifluoromethyl)-1,3-benzothiazole?

The IUPAC name of 2-[3-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(trifluoromethyl)-1,3-benzothiazole (CID 167089447) is 2-[3-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(trifluoromethyl)-1,3-benzothiazole.

What is the SMILES notation for 2-[3-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(trifluoromethyl)-1,3-benzothiazole?

The canonical SMILES for 2-[3-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(trifluoromethyl)-1,3-benzothiazole is FC(F)(F)c1ccc2nc(-c3cc(-c4ccc(-c5ccc6c(c5)C5(c7ccccc7Oc7ccccc75)c5ccccc5-6)cc4)cc(-c4nc5ccc(C(F)(F)F)cc5s4)c3)sc2c1.

What is the InChIKey of 2-[3-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(trifluoromethyl)-1,3-benzothiazole?

The InChIKey is XKTJTOLQIVQOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H28F6N2OS2/c54-52(55,56)35-18-21-43-47(27-35)63-49(60-43)33-23-32(24-34(25-33)50-61-44-22-19-36(53(57,58)59)28-48(44)64-50)30-15-13-29(14-16-30)31-17-20-38-37-7-1-2-8-39(37)51(42(38)26-31)40-9-3-5-11-45(40)62-46-12-6-4-10-41(46)51/h1-28H.

What are the key properties of 2-[3-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(trifluoromethyl)-1,3-benzothiazole?

2-[3-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(trifluoromethyl)-1,3-benzothiazole has a molecular weight of 886.94 g/mol, XLogP of 16.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 167089447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).