[7-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-4-yl]-trimethylsilane

C55H41N3Si — CID 177087832

About [7-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-4-yl]-trimethylsilane

[7-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-4-yl]-trimethylsilane (PubChem CID 177087832) has the molecular formula C55H41N3Si and a molecular weight of 772.04 g/mol. Its IUPAC name is [7-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-4-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [7-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-4-yl]-trimethylsilane
• PubChem CID: 177087832
• Molecular Formula: C55H41N3Si
• Molecular Weight: 772.04 g/mol
• Exact Mass: 771.31
• IUPAC Name: [7-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-4-yl]-trimethylsilane
• SMILES: C[Si](C)(C)c1cccc2c1-c1ccc(-c3ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3)cc1C21c2ccccc2-c2ccccc21
• InChI: InChI=1S/C55H41N3Si/c1-59(2,3)50-27-15-26-48-51(50)45-33-32-41(35-49(45)55(48)46-24-12-10-22-43(46)44-23-11-13-25-47(44)55)37-30-28-36(29-31-37)40-20-14-21-42(34-40)54-57-52(38-16-6-4-7-17-38)56-53(58-54)39-18-8-5-9-19-39/h4-35H,1-3H3
• InChIKey: PDFCJEIQLJPGIB-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.04
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-4-yl]-trimethylsilane?

The IUPAC name of [7-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-4-yl]-trimethylsilane (CID 177087832) is [7-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-4-yl]-trimethylsilane.

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

The canonical SMILES for [7-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-4-yl]-trimethylsilane is C[Si](C)(C)c1cccc2c1-c1ccc(-c3ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3)cc1C21c2ccccc2-c2ccccc21.

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

The InChIKey is PDFCJEIQLJPGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H41N3Si/c1-59(2,3)50-27-15-26-48-51(50)45-33-32-41(35-49(45)55(48)46-24-12-10-22-43(46)44-23-11-13-25-47(44)55)37-30-28-36(29-31-37)40-20-14-21-42(34-40)54-57-52(38-16-6-4-7-17-38)56-53(58-54)39-18-8-5-9-19-39/h4-35H,1-3H3.

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

[7-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-4-yl]-trimethylsilane has a molecular weight of 772.04 g/mol, XLogP of 13.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-4-yl]-trimethylsilane is sourced from PubChem (CID 177087832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).