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

C46H34N4 — CID 171440408

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

2-[4-[3-(7'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 171440408) has the molecular formula C46H34N4 and a molecular weight of 642.81 g/mol. Its IUPAC name is 2-[4-[3-(7'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[3-(7'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 171440408
• Molecular Formula: C46H34N4
• Molecular Weight: 642.81 g/mol
• Exact Mass: 642.28
• IUPAC Name: 2-[4-[3-(7'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: [C-]#[N+]c1ccc2c(c1)C1(CCCCC1)c1cc(-c3cccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c3)ccc1-2
• InChI: InChI=1S/C46H34N4/c1-47-38-23-25-40-39-24-22-37(29-41(39)46(42(40)30-38)26-9-4-10-27-46)36-17-11-16-35(28-36)31-18-20-34(21-19-31)45-49-43(32-12-5-2-6-13-32)48-44(50-45)33-14-7-3-8-15-33/h2-3,5-8,11-25,28-30H,4,9-10,26-27H2
• InChIKey: PRYYBLLPSQWKHO-UHFFFAOYSA-N
• XLogP: 11.99
• TPSA: 43.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.81
LogP ≤ 5	11.99
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-(7'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[4-[3-(7'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 171440408) is 2-[4-[3-(7'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[4-[3-(7'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is [C-]#[N+]c1ccc2c(c1)C1(CCCCC1)c1cc(-c3cccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c3)ccc1-2.

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

The InChIKey is PRYYBLLPSQWKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N4/c1-47-38-23-25-40-39-24-22-37(29-41(39)46(42(40)30-38)26-9-4-10-27-46)36-17-11-16-35(28-36)31-18-20-34(21-19-31)45-49-43(32-12-5-2-6-13-32)48-44(50-45)33-14-7-3-8-15-33/h2-3,5-8,11-25,28-30H,4,9-10,26-27H2.

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

2-[4-[3-(7'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 642.81 g/mol, XLogP of 11.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(7'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 171440408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).