4-[7'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]-2,6-diphenylpyrimidine

C56H35N5S — CID 146549555

About 4-[7'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]-2,6-diphenylpyrimidine

4-[7'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]-2,6-diphenylpyrimidine (PubChem CID 146549555) has the molecular formula C56H35N5S and a molecular weight of 810.00 g/mol. Its IUPAC name is 4-[7'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]-2,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 4-[7'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]-2,6-diphenylpyrimidine
• PubChem CID: 146549555
• Molecular Formula: C56H35N5S
• Molecular Weight: 810.00 g/mol
• Exact Mass: 809.26
• IUPAC Name: 4-[7'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]-2,6-diphenylpyrimidine
• SMILES: c1ccc(-c2cc(-c3ccc4c(c3)C3(c5cc(-c6cc(-c7cccnc7)nc(-c7cccnc7)c6)ccc5S4)c4ccccc4-c4ccccc43)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C56H35N5S/c1-3-13-36(14-4-1)51-33-52(61-55(60-51)37-15-5-2-6-16-37)39-24-26-54-48(30-39)56(45-21-9-7-19-43(45)44-20-8-10-22-46(44)56)47-29-38(23-25-53(47)62-54)42-31-49(40-17-11-27-57-34-40)59-50(32-42)41-18-12-28-58-35-41/h1-35H
• InChIKey: ZEDYYNGVXWUUIW-UHFFFAOYSA-N
• XLogP: 13.49
• TPSA: 64.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.00
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[7'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]-2,6-diphenylpyrimidine?

The IUPAC name of 4-[7'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]-2,6-diphenylpyrimidine (CID 146549555) is 4-[7'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]-2,6-diphenylpyrimidine.

What is the SMILES notation for 4-[7'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]-2,6-diphenylpyrimidine?

The canonical SMILES for 4-[7'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]-2,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccc4c(c3)C3(c5cc(-c6cc(-c7cccnc7)nc(-c7cccnc7)c6)ccc5S4)c4ccccc4-c4ccccc43)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 4-[7'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]-2,6-diphenylpyrimidine?

The InChIKey is ZEDYYNGVXWUUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N5S/c1-3-13-36(14-4-1)51-33-52(61-55(60-51)37-15-5-2-6-16-37)39-24-26-54-48(30-39)56(45-21-9-7-19-43(45)44-20-8-10-22-46(44)56)47-29-38(23-25-53(47)62-54)42-31-49(40-17-11-27-57-34-40)59-50(32-42)41-18-12-28-58-35-41/h1-35H.

What are the key properties of 4-[7'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]-2,6-diphenylpyrimidine?

4-[7'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]-2,6-diphenylpyrimidine has a molecular weight of 810.00 g/mol, XLogP of 13.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 146549555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).