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

C53H32N4 — CID 162776255

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

2-[3-(6-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine (PubChem CID 162776255) has the molecular formula C53H32N4 and a molecular weight of 724.87 g/mol. Its IUPAC name is 2-[3-(6-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(6-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
• PubChem CID: 162776255
• Molecular Formula: C53H32N4
• Molecular Weight: 724.87 g/mol
• Exact Mass: 724.26
• IUPAC Name: 2-[3-(6-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
• SMILES: [C-]#[N+]c1ccc2c(c1)-c1cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccccc5)n4)c3)ccc1C21c2ccccc2-c2ccccc21
• InChI: InChI=1S/C53H32N4/c1-54-39-28-30-49-45(33-39)44-32-37(27-29-48(44)53(49)46-25-12-10-22-41(46)42-23-11-13-26-47(42)53)36-19-14-20-38(31-36)51-55-50(35-17-6-3-7-18-35)56-52(57-51)43-24-9-8-21-40(43)34-15-4-2-5-16-34/h2-33H
• InChIKey: MTTIKSUPEIQPSO-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-[3-(6-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[3-(6-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine (CID 162776255) is 2-[3-(6-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[3-(6-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine is [C-]#[N+]c1ccc2c(c1)-c1cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccccc5)n4)c3)ccc1C21c2ccccc2-c2ccccc21.

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

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

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

2-[3-(6-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-4-phenyl-6-(2-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-[3-(6-isocyano-9,9'-spirobi[fluorene]-3-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 162776255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).