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

C53H32N4 — CID 162776400

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

2-[4-(6-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 162776400) has the molecular formula C53H32N4 and a molecular weight of 724.87 g/mol. Its IUPAC name is 2-[4-(6-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(6-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 162776400
• Molecular Formula: C53H32N4
• Molecular Weight: 724.87 g/mol
• Exact Mass: 724.26
• IUPAC Name: 2-[4-(6-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: [C-]#[N+]c1ccc2c(c1)-c1ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)cc1C21c2ccccc2-c2ccccc21
• InChI: InChI=1S/C53H32N4/c1-54-41-29-31-48-45(33-41)44-30-28-40(32-49(44)53(48)46-18-10-8-16-42(46)43-17-9-11-19-47(43)53)36-22-26-39(27-23-36)52-56-50(37-14-6-3-7-15-37)55-51(57-52)38-24-20-35(21-25-38)34-12-4-2-5-13-34/h2-33H
• InChIKey: NSXYIDWHMKLPBU-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 43.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.87
LogP ≤ 5	13.10
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-(6-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[4-(6-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (CID 162776400) is 2-[4-(6-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[4-(6-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is [C-]#[N+]c1ccc2c(c1)-c1ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)cc1C21c2ccccc2-c2ccccc21.

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

The InChIKey is NSXYIDWHMKLPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4/c1-54-41-29-31-48-45(33-41)44-30-28-40(32-49(44)53(48)46-18-10-8-16-42(46)43-17-9-11-19-47(43)53)36-22-26-39(27-23-36)52-56-50(37-14-6-3-7-15-37)55-51(57-52)38-24-20-35(21-25-38)34-12-4-2-5-13-34/h2-33H.

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

2-[4-(6-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 724.87 g/mol, XLogP of 13.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 162776400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).