5'-[6-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile

C53H35N3O2 — CID 171440952

About 5'-[6-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile

5'-[6-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile (PubChem CID 171440952) has the molecular formula C53H35N3O2 and a molecular weight of 745.88 g/mol. Its IUPAC name is 5'-[6-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile.

Molecular Properties

• Compound Name: 5'-[6-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
• PubChem CID: 171440952
• Molecular Formula: C53H35N3O2
• Molecular Weight: 745.88 g/mol
• Exact Mass: 745.27
• IUPAC Name: 5'-[6-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
• SMILES: N#Cc1ccc2c(c1)C1(CCCCC1)c1cccc(-c3ccc4oc5c(-c6cc(-c7ccc8c(c7)oc7ccccc78)nc(-c7ccccc7)n6)cccc5c4c3)c1-2
• InChI: InChI=1S/C53H35N3O2/c54-31-32-19-22-40-44(27-32)53(25-7-2-8-26-53)43-17-10-14-36(50(40)43)34-21-24-48-42(28-34)39-15-9-16-41(51(39)58-48)46-30-45(55-52(56-46)33-11-3-1-4-12-33)35-20-23-38-37-13-5-6-18-47(37)57-49(38)29-35/h1,3-6,9-24,27-30H,2,7-8,25-26H2
• InChIKey: VUSUNCGRLKLIIZ-UHFFFAOYSA-N
• XLogP: 14.05
• TPSA: 75.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.88
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5'-[6-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile?

The IUPAC name of 5'-[6-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile (CID 171440952) is 5'-[6-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile.

What is the SMILES notation for 5'-[6-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile?

The canonical SMILES for 5'-[6-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile is N#Cc1ccc2c(c1)C1(CCCCC1)c1cccc(-c3ccc4oc5c(-c6cc(-c7ccc8c(c7)oc7ccccc78)nc(-c7ccccc7)n6)cccc5c4c3)c1-2.

What is the InChIKey of 5'-[6-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile?

The InChIKey is VUSUNCGRLKLIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N3O2/c54-31-32-19-22-40-44(27-32)53(25-7-2-8-26-53)43-17-10-14-36(50(40)43)34-21-24-48-42(28-34)39-15-9-16-41(51(39)58-48)46-30-45(55-52(56-46)33-11-3-1-4-12-33)35-20-23-38-37-13-5-6-18-47(37)57-49(38)29-35/h1,3-6,9-24,27-30H,2,7-8,25-26H2.

What are the key properties of 5'-[6-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile?

5'-[6-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile has a molecular weight of 745.88 g/mol, XLogP of 14.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-[6-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile is sourced from PubChem (CID 171440952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).