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

C47H33N3O — CID 171440976

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

5'-[6-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-2-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile (PubChem CID 171440976) has the molecular formula C47H33N3O and a molecular weight of 655.80 g/mol. Its IUPAC name is 5'-[6-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-2-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile.

Molecular Properties

• Compound Name: 5'-[6-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-2-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
• PubChem CID: 171440976
• Molecular Formula: C47H33N3O
• Molecular Weight: 655.80 g/mol
• Exact Mass: 655.26
• IUPAC Name: 5'-[6-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-2-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
• SMILES: N#Cc1ccc2c(c1)-c1c(-c3ccc4oc5c(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cccc5c4c3)cccc1C21CCCCC1
• InChI: InChI=1S/C47H33N3O/c48-29-30-20-22-39-38(26-30)44-34(16-11-19-40(44)47(39)24-8-3-9-25-47)33-21-23-43-37(27-33)35-17-10-18-36(45(35)51-43)42-28-41(31-12-4-1-5-13-31)49-46(50-42)32-14-6-2-7-15-32/h1-2,4-7,10-23,26-28H,3,8-9,24-25H2
• InChIKey: PEERSCDHZADACK-UHFFFAOYSA-N
• XLogP: 12.15
• TPSA: 62.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.80
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5'-[6-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-2-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile (CID 171440976) is 5'-[6-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-2-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile.

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

The canonical SMILES for 5'-[6-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-2-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile is N#Cc1ccc2c(c1)-c1c(-c3ccc4oc5c(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cccc5c4c3)cccc1C21CCCCC1.

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

The InChIKey is PEERSCDHZADACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N3O/c48-29-30-20-22-39-38(26-30)44-34(16-11-19-40(44)47(39)24-8-3-9-25-47)33-21-23-43-37(27-33)35-17-10-18-36(45(35)51-43)42-28-41(31-12-4-1-5-13-31)49-46(50-42)32-14-6-2-7-15-32/h1-2,4-7,10-23,26-28H,3,8-9,24-25H2.

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

5'-[6-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-2-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile has a molecular weight of 655.80 g/mol, XLogP of 12.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-[6-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-2-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile is sourced from PubChem (CID 171440976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).