4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile

C54H33N3S — CID 146362830

About 4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile

4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile (PubChem CID 146362830) has the molecular formula C54H33N3S and a molecular weight of 755.95 g/mol. Its IUPAC name is 4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile
• PubChem CID: 146362830
• Molecular Formula: C54H33N3S
• Molecular Weight: 755.95 g/mol
• Exact Mass: 755.24
• IUPAC Name: 4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc3c(c2)C2(c4ccccc4Sc4ccccc42)c2cc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4)ccc2-3)cc1
• InChI: InChI=1S/C54H33N3S/c55-34-35-19-21-36(22-20-35)41-27-29-43-44-30-28-42(32-48(44)54(47(43)31-41)45-15-7-9-17-51(45)58-52-18-10-8-16-46(52)54)37-23-25-40(26-24-37)53-56-49(38-11-3-1-4-12-38)33-50(57-53)39-13-5-2-6-14-39/h1-33H
• InChIKey: WHQNPEPBLILWTJ-UHFFFAOYSA-N
• XLogP: 13.51
• TPSA: 49.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.95
LogP ≤ 5	13.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile?

The IUPAC name of 4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile (CID 146362830) is 4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile.

What is the SMILES notation for 4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile?

The canonical SMILES for 4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile is N#Cc1ccc(-c2ccc3c(c2)C2(c4ccccc4Sc4ccccc42)c2cc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4)ccc2-3)cc1.

What is the InChIKey of 4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile?

The InChIKey is WHQNPEPBLILWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3S/c55-34-35-19-21-36(22-20-35)41-27-29-43-44-30-28-42(32-48(44)54(47(43)31-41)45-15-7-9-17-51(45)58-52-18-10-8-16-46(52)54)37-23-25-40(26-24-37)53-56-49(38-11-3-1-4-12-38)33-50(57-53)39-13-5-2-6-14-39/h1-33H.

What are the key properties of 4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile?

4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile has a molecular weight of 755.95 g/mol, XLogP of 13.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile is sourced from PubChem (CID 146362830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).