2-[4-[3-[3-(7'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

C52H38N4 — CID 171441013

About 2-[4-[3-[3-(7'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-[3-[3-(7'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 171441013) has the molecular formula C52H38N4 and a molecular weight of 718.90 g/mol. Its IUPAC name is 2-[4-[3-[3-(7'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[3-[3-(7'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 171441013
• Molecular Formula: C52H38N4
• Molecular Weight: 718.90 g/mol
• Exact Mass: 718.31
• IUPAC Name: 2-[4-[3-[3-(7'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: [C-]#[N+]c1ccc2c(c1)C1(CCCCC1)c1cc(-c3cccc(-c4cccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c4)c3)ccc1-2
• InChI: InChI=1S/C52H38N4/c1-53-44-26-28-46-45-27-25-43(33-47(45)52(48(46)34-44)29-9-4-10-30-52)42-20-12-19-41(32-42)40-18-11-17-39(31-40)35-21-23-38(24-22-35)51-55-49(36-13-5-2-6-14-36)54-50(56-51)37-15-7-3-8-16-37/h2-3,5-8,11-28,31-34H,4,9-10,29-30H2
• InChIKey: WKGGUETUUMXCTE-UHFFFAOYSA-N
• XLogP: 13.65
• TPSA: 43.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.90
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-(7'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[4-[3-[3-(7'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 171441013) is 2-[4-[3-[3-(7'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[4-[3-[3-(7'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[4-[3-[3-(7'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is [C-]#[N+]c1ccc2c(c1)C1(CCCCC1)c1cc(-c3cccc(-c4cccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c4)c3)ccc1-2.

What is the InChIKey of 2-[4-[3-[3-(7'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is WKGGUETUUMXCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N4/c1-53-44-26-28-46-45-27-25-43(33-47(45)52(48(46)34-44)29-9-4-10-30-52)42-20-12-19-41(32-42)40-18-11-17-39(31-40)35-21-23-38(24-22-35)51-55-49(36-13-5-2-6-14-36)54-50(56-51)37-15-7-3-8-16-37/h2-3,5-8,11-28,31-34H,4,9-10,29-30H2.

What are the key properties of 2-[4-[3-[3-(7'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

2-[4-[3-[3-(7'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 718.90 g/mol, XLogP of 13.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[3-(7'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 171441013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).