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

C52H34N4O2 — CID 171440732

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

7'-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile (PubChem CID 171440732) has the molecular formula C52H34N4O2 and a molecular weight of 746.87 g/mol. Its IUPAC name is 7'-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile.

Molecular Properties

• Compound Name: 7'-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
• PubChem CID: 171440732
• Molecular Formula: C52H34N4O2
• Molecular Weight: 746.87 g/mol
• Exact Mass: 746.27
• IUPAC Name: 7'-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
• SMILES: N#Cc1ccc2c(c1)-c1ccc(-c3ccc(-c4nc(-c5ccc6c(c5)oc5ccccc56)nc(-c5ccc6c(c5)oc5ccccc56)n4)cc3)cc1C21CCCCC1
• InChI: InChI=1S/C52H34N4O2/c53-30-31-12-23-43-42(26-31)37-20-17-34(27-44(37)52(43)24-6-1-7-25-52)32-13-15-33(16-14-32)49-54-50(35-18-21-40-38-8-2-4-10-45(38)57-47(40)28-35)56-51(55-49)36-19-22-41-39-9-3-5-11-46(39)58-48(41)29-36/h2-5,8-23,26-29H,1,6-7,24-25H2
• InChIKey: GUKQBQNEYUSMQA-UHFFFAOYSA-N
• XLogP: 13.44
• TPSA: 88.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.87
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7'-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile (CID 171440732) is 7'-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile.

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

The canonical SMILES for 7'-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile is N#Cc1ccc2c(c1)-c1ccc(-c3ccc(-c4nc(-c5ccc6c(c5)oc5ccccc56)nc(-c5ccc6c(c5)oc5ccccc56)n4)cc3)cc1C21CCCCC1.

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

The InChIKey is GUKQBQNEYUSMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4O2/c53-30-31-12-23-43-42(26-31)37-20-17-34(27-44(37)52(43)24-6-1-7-25-52)32-13-15-33(16-14-32)49-54-50(35-18-21-40-38-8-2-4-10-45(38)57-47(40)28-35)56-51(55-49)36-19-22-41-39-9-3-5-11-46(39)58-48(41)29-36/h2-5,8-23,26-29H,1,6-7,24-25H2.

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

7'-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile has a molecular weight of 746.87 g/mol, XLogP of 13.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile is sourced from PubChem (CID 171440732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).