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

C63H57N3Si — CID 177087811

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

[4-[4-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-trimethylsilane (PubChem CID 177087811) has the molecular formula C63H57N3Si and a molecular weight of 884.26 g/mol. Its IUPAC name is [4-[4-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-trimethylsilane.

Molecular Properties

• Compound Name: [4-[4-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-trimethylsilane
• PubChem CID: 177087811
• Molecular Formula: C63H57N3Si
• Molecular Weight: 884.26 g/mol
• Exact Mass: 883.43
• IUPAC Name: [4-[4-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-trimethylsilane
• SMILES: CC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3ccc(-c4cccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc([Si](C)(C)C)cc6)n5)c4)cc31)c1cc(C(C)(C)C)ccc1-2
• InChI: InChI=1S/C63H57N3Si/c1-61(2,3)47-29-34-52-53-35-30-48(62(4,5)6)39-57(53)63(56(52)38-47)54-21-14-13-20-50(54)51-33-28-45(37-55(51)63)44-18-15-19-46(36-44)60-65-58(42-24-22-41(23-25-42)40-16-11-10-12-17-40)64-59(66-60)43-26-31-49(32-27-43)67(7,8)9/h10-39H,1-9H3
• InChIKey: URZJWGQMMRQBBL-UHFFFAOYSA-N
• XLogP: 15.69
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.26
LogP ≤ 5	15.69
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 [4-[4-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-trimethylsilane?

The IUPAC name of [4-[4-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-trimethylsilane (CID 177087811) is [4-[4-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-trimethylsilane.

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

The canonical SMILES for [4-[4-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-trimethylsilane is CC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3ccc(-c4cccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc([Si](C)(C)C)cc6)n5)c4)cc31)c1cc(C(C)(C)C)ccc1-2.

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

The InChIKey is URZJWGQMMRQBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H57N3Si/c1-61(2,3)47-29-34-52-53-35-30-48(62(4,5)6)39-57(53)63(56(52)38-47)54-21-14-13-20-50(54)51-33-28-45(37-55(51)63)44-18-15-19-46(36-44)60-65-58(42-24-22-41(23-25-42)40-16-11-10-12-17-40)64-59(66-60)43-26-31-49(32-27-43)67(7,8)9/h10-39H,1-9H3.

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

[4-[4-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-trimethylsilane has a molecular weight of 884.26 g/mol, XLogP of 15.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-trimethylsilane is sourced from PubChem (CID 177087811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).