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

C52H36N4O — CID 171440421

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

5'-[4-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile (PubChem CID 171440421) has the molecular formula C52H36N4O and a molecular weight of 732.89 g/mol. Its IUPAC name is 5'-[4-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile.

Molecular Properties

• Compound Name: 5'-[4-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
• PubChem CID: 171440421
• Molecular Formula: C52H36N4O
• Molecular Weight: 732.89 g/mol
• Exact Mass: 732.29
• IUPAC Name: 5'-[4-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
• SMILES: N#Cc1ccc2c(c1)-c1c(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc7oc8ccccc8c7c6)n5)cc4)cc3)cccc1C21CCCCC1
• InChI: InChI=1S/C52H36N4O/c53-32-33-16-26-44-43(30-33)48-40(13-9-14-45(48)52(44)28-7-2-8-29-52)36-21-17-34(18-22-36)35-19-23-38(24-20-35)50-54-49(37-10-3-1-4-11-37)55-51(56-50)39-25-27-47-42(31-39)41-12-5-6-15-46(41)57-47/h1,3-6,9-27,30-31H,2,7-8,28-29H2
• InChIKey: WRLMIDYEFSSMLA-UHFFFAOYSA-N
• XLogP: 13.21
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.89
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5'-[4-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile (CID 171440421) is 5'-[4-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile.

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

The canonical SMILES for 5'-[4-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile is N#Cc1ccc2c(c1)-c1c(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc7oc8ccccc8c7c6)n5)cc4)cc3)cccc1C21CCCCC1.

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

The InChIKey is WRLMIDYEFSSMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N4O/c53-32-33-16-26-44-43(30-33)48-40(13-9-14-45(48)52(44)28-7-2-8-29-52)36-21-17-34(18-22-36)35-19-23-38(24-20-35)50-54-49(37-10-3-1-4-11-37)55-51(56-50)39-25-27-47-42(31-39)41-12-5-6-15-46(41)57-47/h1,3-6,9-27,30-31H,2,7-8,28-29H2.

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

5'-[4-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile has a molecular weight of 732.89 g/mol, XLogP of 13.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-[4-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile is sourced from PubChem (CID 171440421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).