2-[3-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine

C59H36N4 — CID 162775713

About 2-[3-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine

2-[3-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (PubChem CID 162775713) has the molecular formula C59H36N4 and a molecular weight of 800.97 g/mol. Its IUPAC name is 2-[3-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 162775713
• Molecular Formula: C59H36N4
• Molecular Weight: 800.97 g/mol
• Exact Mass: 800.29
• IUPAC Name: 2-[3-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
• SMILES: [C-]#[N+]c1cccc2c1-c1ccc(-c3cccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c3)cc1C21c2ccccc2-c2ccccc21
• InChI: InChI=1S/C59H36N4/c1-60-54-25-13-24-52-55(54)49-35-34-45(37-53(49)59(52)50-22-10-8-20-47(50)48-21-9-11-23-51(48)59)44-18-12-19-46(36-44)58-62-56(42-30-26-40(27-31-42)38-14-4-2-5-15-38)61-57(63-58)43-32-28-41(29-33-43)39-16-6-3-7-17-39/h2-37H
• InChIKey: UHYLNFULWWVGCF-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 43.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.97
LogP ≤ 5	14.77
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-[3-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[3-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (CID 162775713) is 2-[3-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[3-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is [C-]#[N+]c1cccc2c1-c1ccc(-c3cccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c3)cc1C21c2ccccc2-c2ccccc21.

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

The InChIKey is UHYLNFULWWVGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N4/c1-60-54-25-13-24-52-55(54)49-35-34-45(37-53(49)59(52)50-22-10-8-20-47(50)48-21-9-11-23-51(48)59)44-18-12-19-46(36-44)58-62-56(42-30-26-40(27-31-42)38-14-4-2-5-15-38)61-57(63-58)43-32-28-41(29-33-43)39-16-6-3-7-17-39/h2-37H.

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

2-[3-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 800.97 g/mol, XLogP of 14.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 162775713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).