2-[3-(1,3-benzothiazol-2-yl)-5-[4-dibenzofuran-1-yl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole

C60H33N5O2S — CID 176740280

About 2-[3-(1,3-benzothiazol-2-yl)-5-[4-dibenzofuran-1-yl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole

2-[3-(1,3-benzothiazol-2-yl)-5-[4-dibenzofuran-1-yl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 176740280) has the molecular formula C60H33N5O2S and a molecular weight of 888.02 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-5-[4-dibenzofuran-1-yl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzothiazol-2-yl)-5-[4-dibenzofuran-1-yl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
• PubChem CID: 176740280
• Molecular Formula: C60H33N5O2S
• Molecular Weight: 888.02 g/mol
• Exact Mass: 887.24
• IUPAC Name: 2-[3-(1,3-benzothiazol-2-yl)-5-[4-dibenzofuran-1-yl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3nc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6ccccc6s5)c4)nc(-c4cccc5oc6ccccc6c45)n3)cc21
• InChI: InChI=1S/C60H33N5O2S/c1-5-19-44-38(14-1)39-15-2-6-20-45(39)60(44)46-21-7-3-16-40(46)41-29-28-34(33-47(41)60)55-63-56(65-57(64-55)43-18-13-26-52-54(43)42-17-4-10-24-50(42)66-52)35-30-36(58-61-48-22-8-11-25-51(48)67-58)32-37(31-35)59-62-49-23-9-12-27-53(49)68-59/h1-33H
• InChIKey: COLPVOBMMZJFPH-UHFFFAOYSA-N
• XLogP: 15.20
• TPSA: 90.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.02
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-[4-dibenzofuran-1-yl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-[4-dibenzofuran-1-yl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (CID 176740280) is 2-[3-(1,3-benzothiazol-2-yl)-5-[4-dibenzofuran-1-yl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-5-[4-dibenzofuran-1-yl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-5-[4-dibenzofuran-1-yl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3nc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6ccccc6s5)c4)nc(-c4cccc5oc6ccccc6c45)n3)cc21.

What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-5-[4-dibenzofuran-1-yl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?

The InChIKey is COLPVOBMMZJFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H33N5O2S/c1-5-19-44-38(14-1)39-15-2-6-20-45(39)60(44)46-21-7-3-16-40(46)41-29-28-34(33-47(41)60)55-63-56(65-57(64-55)43-18-13-26-52-54(43)42-17-4-10-24-50(42)66-52)35-30-36(58-61-48-22-8-11-25-51(48)67-58)32-37(31-35)59-62-49-23-9-12-27-53(49)68-59/h1-33H.

What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-5-[4-dibenzofuran-1-yl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?

2-[3-(1,3-benzothiazol-2-yl)-5-[4-dibenzofuran-1-yl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 888.02 g/mol, XLogP of 15.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzothiazol-2-yl)-5-[4-dibenzofuran-1-yl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 176740280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).