[1-[7-[3-[4-(1-benzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenanthren-4-yl]-trimethylsilane

C55H43N3OSi — CID 177088094

About [1-[7-[3-[4-(1-benzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenanthren-4-yl]-trimethylsilane

[1-[7-[3-[4-(1-benzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenanthren-4-yl]-trimethylsilane (PubChem CID 177088094) has the molecular formula C55H43N3OSi and a molecular weight of 790.06 g/mol. Its IUPAC name is [1-[7-[3-[4-(1-benzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenanthren-4-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [1-[7-[3-[4-(1-benzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenanthren-4-yl]-trimethylsilane
• PubChem CID: 177088094
• Molecular Formula: C55H43N3OSi
• Molecular Weight: 790.06 g/mol
• Exact Mass: 789.32
• IUPAC Name: [1-[7-[3-[4-(1-benzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenanthren-4-yl]-trimethylsilane
• SMILES: CC1(C)c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cc6ccccc6o5)n4)c3)ccc2-c2ccc(-c3ccc([Si](C)(C)C)c4c3ccc3ccccc34)cc21
• InChI: InChI=1S/C55H43N3OSi/c1-55(2)46-31-37(36-18-13-19-40(30-36)53-56-52(35-15-7-6-8-16-35)57-54(58-53)49-33-39-17-10-12-21-48(39)59-49)23-25-43(46)44-26-24-38(32-47(44)55)41-28-29-50(60(3,4)5)51-42-20-11-9-14-34(42)22-27-45(41)51/h6-33H,1-5H3
• InChIKey: BZYSDBJVSPSSIO-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.06
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[7-[3-[4-(1-benzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenanthren-4-yl]-trimethylsilane?

The IUPAC name of [1-[7-[3-[4-(1-benzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenanthren-4-yl]-trimethylsilane (CID 177088094) is [1-[7-[3-[4-(1-benzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenanthren-4-yl]-trimethylsilane.

What is the SMILES notation for [1-[7-[3-[4-(1-benzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenanthren-4-yl]-trimethylsilane?

The canonical SMILES for [1-[7-[3-[4-(1-benzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenanthren-4-yl]-trimethylsilane is CC1(C)c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cc6ccccc6o5)n4)c3)ccc2-c2ccc(-c3ccc([Si](C)(C)C)c4c3ccc3ccccc34)cc21.

What is the InChIKey of [1-[7-[3-[4-(1-benzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenanthren-4-yl]-trimethylsilane?

The InChIKey is BZYSDBJVSPSSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H43N3OSi/c1-55(2)46-31-37(36-18-13-19-40(30-36)53-56-52(35-15-7-6-8-16-35)57-54(58-53)49-33-39-17-10-12-21-48(39)59-49)23-25-43(46)44-26-24-38(32-47(44)55)41-28-29-50(60(3,4)5)51-42-20-11-9-14-34(42)22-27-45(41)51/h6-33H,1-5H3.

What are the key properties of [1-[7-[3-[4-(1-benzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenanthren-4-yl]-trimethylsilane?

[1-[7-[3-[4-(1-benzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenanthren-4-yl]-trimethylsilane has a molecular weight of 790.06 g/mol, XLogP of 14.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[7-[3-[4-(1-benzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenanthren-4-yl]-trimethylsilane is sourced from PubChem (CID 177088094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).