2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine;hydroiodide

C52H34IN3O — CID 156734683

About 2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine;hydroiodide

2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine;hydroiodide (PubChem CID 156734683) has the molecular formula C52H34IN3O and a molecular weight of 843.77 g/mol. Its IUPAC name is 2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine;hydroiodide.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine;hydroiodide
• PubChem CID: 156734683
• Molecular Formula: C52H34IN3O
• Molecular Weight: 843.77 g/mol
• Exact Mass: 843.17
• IUPAC Name: 2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine;hydroiodide
• SMILES: I.c1ccc(C2=NC(c3ccccc3)N=C(c3cccc4oc5ccc(-c6cccc7c6-c6ccccc6C76c7ccccc7-c7ccccc76)cc5c34)N2)cc1
• InChI: InChI=1S/C52H33N3O.HI/c1-3-15-32(16-4-1)49-53-50(33-17-5-2-6-18-33)55-51(54-49)39-23-14-28-46-48(39)40-31-34(29-30-45(40)56-46)35-22-13-27-44-47(35)38-21-9-12-26-43(38)52(44)41-24-10-7-19-36(41)37-20-8-11-25-42(37)52;/h1-31,49H,(H,53,54,55);1H
• InChIKey: FWRUWSFLWDCMHR-UHFFFAOYSA-N
• XLogP: 12.71
• TPSA: 49.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.77
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine;hydroiodide?

The IUPAC name of 2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine;hydroiodide (CID 156734683) is 2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine;hydroiodide.

What is the SMILES notation for 2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine;hydroiodide?

The canonical SMILES for 2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine;hydroiodide is I.c1ccc(C2=NC(c3ccccc3)N=C(c3cccc4oc5ccc(-c6cccc7c6-c6ccccc6C76c7ccccc7-c7ccccc76)cc5c34)N2)cc1.

What is the InChIKey of 2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine;hydroiodide?

The InChIKey is FWRUWSFLWDCMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3O.HI/c1-3-15-32(16-4-1)49-53-50(33-17-5-2-6-18-33)55-51(54-49)39-23-14-28-46-48(39)40-31-34(29-30-45(40)56-46)35-22-13-27-44-47(35)38-21-9-12-26-43(38)52(44)41-24-10-7-19-36(41)37-20-8-11-25-42(37)52;/h1-31,49H,(H,53,54,55);1H.

What are the key properties of 2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine;hydroiodide?

2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine;hydroiodide has a molecular weight of 843.77 g/mol, XLogP of 12.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine;hydroiodide is sourced from PubChem (CID 156734683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).