2-[7'-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-dinaphthalen-1-yl-1,3,5-triazine

C59H47N3Si — CID 168803666

About 2-[7'-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-dinaphthalen-1-yl-1,3,5-triazine

2-[7'-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-dinaphthalen-1-yl-1,3,5-triazine (PubChem CID 168803666) has the molecular formula C59H47N3Si and a molecular weight of 826.13 g/mol. Its IUPAC name is 2-[7'-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-dinaphthalen-1-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[7'-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-dinaphthalen-1-yl-1,3,5-triazine
• PubChem CID: 168803666
• Molecular Formula: C59H47N3Si
• Molecular Weight: 826.13 g/mol
• Exact Mass: 825.35
• IUPAC Name: 2-[7'-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-dinaphthalen-1-yl-1,3,5-triazine
• SMILES: C[Si]1(C)c2ccccc2-c2cccc(-c3ccc4c(c3)C3(c5cc(-c6nc(-c7cccc8ccccc78)nc(-c7cccc8ccccc78)n6)ccc5-4)C4CC5CC(C4)CC3C5)c21
• InChI: InChI=1S/C59H47N3Si/c1-63(2)54-23-8-7-18-48(54)49-20-11-19-45(55(49)63)39-24-26-46-47-27-25-40(34-53(47)59(52(46)33-39)41-29-35-28-36(31-41)32-42(59)30-35)56-60-57(50-21-9-14-37-12-3-5-16-43(37)50)62-58(61-56)51-22-10-15-38-13-4-6-17-44(38)51/h3-27,33-36,41-42H,28-32H2,1-2H3
• InChIKey: RRSYTAJVDJRHOH-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.13
LogP ≤ 5	13.37
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 2-[7'-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-dinaphthalen-1-yl-1,3,5-triazine?

The IUPAC name of 2-[7'-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-dinaphthalen-1-yl-1,3,5-triazine (CID 168803666) is 2-[7'-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-dinaphthalen-1-yl-1,3,5-triazine.

What is the SMILES notation for 2-[7'-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-dinaphthalen-1-yl-1,3,5-triazine?

The canonical SMILES for 2-[7'-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-dinaphthalen-1-yl-1,3,5-triazine is C[Si]1(C)c2ccccc2-c2cccc(-c3ccc4c(c3)C3(c5cc(-c6nc(-c7cccc8ccccc78)nc(-c7cccc8ccccc78)n6)ccc5-4)C4CC5CC(C4)CC3C5)c21.

What is the InChIKey of 2-[7'-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-dinaphthalen-1-yl-1,3,5-triazine?

The InChIKey is RRSYTAJVDJRHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H47N3Si/c1-63(2)54-23-8-7-18-48(54)49-20-11-19-45(55(49)63)39-24-26-46-47-27-25-40(34-53(47)59(52(46)33-39)41-29-35-28-36(31-41)32-42(59)30-35)56-60-57(50-21-9-14-37-12-3-5-16-43(37)50)62-58(61-56)51-22-10-15-38-13-4-6-17-44(38)51/h3-27,33-36,41-42H,28-32H2,1-2H3.

What are the key properties of 2-[7'-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-dinaphthalen-1-yl-1,3,5-triazine?

2-[7'-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-dinaphthalen-1-yl-1,3,5-triazine has a molecular weight of 826.13 g/mol, XLogP of 13.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7'-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-dinaphthalen-1-yl-1,3,5-triazine is sourced from PubChem (CID 168803666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).