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

C58H40N4O — CID 171440389

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

2-dibenzofuran-2-yl-4-[4-[4-(6'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 171440389) has the molecular formula C58H40N4O and a molecular weight of 808.99 g/mol. Its IUPAC name is 2-dibenzofuran-2-yl-4-[4-[4-(6'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-2-yl-4-[4-[4-(6'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 171440389
• Molecular Formula: C58H40N4O
• Molecular Weight: 808.99 g/mol
• Exact Mass: 808.32
• IUPAC Name: 2-dibenzofuran-2-yl-4-[4-[4-(6'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: [C-]#[N+]c1ccc2c(c1)-c1ccc(-c3ccc(-c4ccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc7oc8ccccc8c7c6)n5)cc4)cc3)cc1C21CCCCC1
• InChI: InChI=1S/C58H40N4O/c1-59-46-28-30-51-49(36-46)47-29-26-44(35-52(47)58(51)32-8-3-9-33-58)41-16-14-39(15-17-41)40-20-24-43(25-21-40)56-60-55(42-22-18-38(19-23-42)37-10-4-2-5-11-37)61-57(62-56)45-27-31-54-50(34-45)48-12-6-7-13-53(48)63-54/h2,4-7,10-31,34-36H,3,8-9,32-33H2
• InChIKey: QYLIXYATBXPSAC-UHFFFAOYSA-N
• XLogP: 15.55
• TPSA: 56.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.99
LogP ≤ 5	15.55
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-[4-(6'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-2-yl-4-[4-[4-(6'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine (CID 171440389) is 2-dibenzofuran-2-yl-4-[4-[4-(6'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzofuran-2-yl-4-[4-[4-(6'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine is [C-]#[N+]c1ccc2c(c1)-c1ccc(-c3ccc(-c4ccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc7oc8ccccc8c7c6)n5)cc4)cc3)cc1C21CCCCC1.

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

The InChIKey is QYLIXYATBXPSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N4O/c1-59-46-28-30-51-49(36-46)47-29-26-44(35-52(47)58(51)32-8-3-9-33-58)41-16-14-39(15-17-41)40-20-24-43(25-21-40)56-60-55(42-22-18-38(19-23-42)37-10-4-2-5-11-37)61-57(62-56)45-27-31-54-50(34-45)48-12-6-7-13-53(48)63-54/h2,4-7,10-31,34-36H,3,8-9,32-33H2.

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

2-dibenzofuran-2-yl-4-[4-[4-(6'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 808.99 g/mol, XLogP of 15.55, 6 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-[4-(6'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 171440389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).