2-dibenzofuran-2-yl-4-[4-(6'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine

C52H36N4O — CID 171440768

About 2-dibenzofuran-2-yl-4-[4-(6'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine

2-dibenzofuran-2-yl-4-[4-(6'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 171440768) has the molecular formula C52H36N4O and a molecular weight of 732.89 g/mol. Its IUPAC name is 2-dibenzofuran-2-yl-4-[4-(6'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-2-yl-4-[4-(6'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 171440768
• Molecular Formula: C52H36N4O
• Molecular Weight: 732.89 g/mol
• Exact Mass: 732.29
• IUPAC Name: 2-dibenzofuran-2-yl-4-[4-(6'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: [C-]#[N+]c1ccc2c(c1)-c1ccc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc6oc7ccccc7c6c5)n4)cc3)cc1C21CCCCC1
• InChI: InChI=1S/C52H36N4O/c1-53-40-24-26-45-43(32-40)41-25-22-38(31-46(41)52(45)28-8-3-9-29-52)35-16-20-37(21-17-35)50-54-49(36-18-14-34(15-19-36)33-10-4-2-5-11-33)55-51(56-50)39-23-27-48-44(30-39)42-12-6-7-13-47(42)57-48/h2,4-7,10-27,30-32H,3,8-9,28-29H2
• InChIKey: JETUBEWOMDHXAV-UHFFFAOYSA-N
• XLogP: 13.89
• TPSA: 56.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.89
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-dibenzofuran-2-yl-4-[4-(6'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine (CID 171440768) is 2-dibenzofuran-2-yl-4-[4-(6'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzofuran-2-yl-4-[4-(6'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine is [C-]#[N+]c1ccc2c(c1)-c1ccc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc6oc7ccccc7c6c5)n4)cc3)cc1C21CCCCC1.

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

The InChIKey is JETUBEWOMDHXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N4O/c1-53-40-24-26-45-43(32-40)41-25-22-38(31-46(41)52(45)28-8-3-9-29-52)35-16-20-37(21-17-35)50-54-49(36-18-14-34(15-19-36)33-10-4-2-5-11-33)55-51(56-50)39-23-27-48-44(30-39)42-12-6-7-13-47(42)57-48/h2,4-7,10-27,30-32H,3,8-9,28-29H2.

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

2-dibenzofuran-2-yl-4-[4-(6'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 732.89 g/mol, XLogP of 13.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-2-yl-4-[4-(6'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 171440768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).