7'-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile

C46H32N4O — CID 171440763

About 7'-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile

7'-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile (PubChem CID 171440763) has the molecular formula C46H32N4O and a molecular weight of 656.79 g/mol. Its IUPAC name is 7'-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile.

Molecular Properties

• Compound Name: 7'-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
• PubChem CID: 171440763
• Molecular Formula: C46H32N4O
• Molecular Weight: 656.79 g/mol
• Exact Mass: 656.26
• IUPAC Name: 7'-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
• SMILES: N#Cc1ccc2c(c1)C1(CCCCC1)c1cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6c5oc5ccccc56)n4)cc3)ccc1-2
• InChI: InChI=1S/C46H32N4O/c47-28-29-16-22-34-35-23-21-33(27-40(35)46(39(34)26-29)24-7-2-8-25-46)30-17-19-32(20-18-30)44-48-43(31-10-3-1-4-11-31)49-45(50-44)38-14-9-13-37-36-12-5-6-15-41(36)51-42(37)38/h1,3-6,9-23,26-27H,2,7-8,24-25H2
• InChIKey: SPIAUJMJZUECAW-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.79
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7'-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile?

The IUPAC name of 7'-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile (CID 171440763) is 7'-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile.

What is the SMILES notation for 7'-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile?

The canonical SMILES for 7'-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile is N#Cc1ccc2c(c1)C1(CCCCC1)c1cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6c5oc5ccccc56)n4)cc3)ccc1-2.

What is the InChIKey of 7'-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile?

The InChIKey is SPIAUJMJZUECAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4O/c47-28-29-16-22-34-35-23-21-33(27-40(35)46(39(34)26-29)24-7-2-8-25-46)30-17-19-32(20-18-30)44-48-43(31-10-3-1-4-11-31)49-45(50-44)38-14-9-13-37-36-12-5-6-15-41(36)51-42(37)38/h1,3-6,9-23,26-27H,2,7-8,24-25H2.

What are the key properties of 7'-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile?

7'-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile has a molecular weight of 656.79 g/mol, XLogP of 11.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile is sourced from PubChem (CID 171440763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).