lithium;ethynylbenzene;ethynylbenzene;oxolane;4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane

C43H55B2LiO6 — CID 157470375

About lithium;ethynylbenzene;ethynylbenzene;oxolane;4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane

lithium;ethynylbenzene;ethynylbenzene;oxolane;4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane (PubChem CID 157470375) has the molecular formula C43H55B2LiO6 and a molecular weight of 696.47 g/mol. Its IUPAC name is lithium;ethynylbenzene;ethynylbenzene;oxolane;4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: lithium;ethynylbenzene;ethynylbenzene;oxolane;4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
• PubChem CID: 157470375
• Molecular Formula: C43H55B2LiO6
• Molecular Weight: 696.47 g/mol
• Exact Mass: 696.43
• IUPAC Name: lithium;ethynylbenzene;ethynylbenzene;oxolane;4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
• SMILES: C#Cc1ccccc1.C1CCOC1.CC(C)OB1OC(C)(C)C(C)(C)O1.CC1(C)OB(C#Cc2ccccc2)OC1(C)C.[C-]#Cc1ccccc1.[Li+]
• InChI: InChI=1S/C14H17BO2.C9H19BO3.C8H6.C8H5.C4H8O.Li/c1-13(2)14(3,4)17-15(16-13)11-10-12-8-6-5-7-9-12;1-7(2)11-10-12-8(3,4)9(5,6)13-10;2*1-2-8-6-4-3-5-7-8;1-2-4-5-3-1;/h5-9H,1-4H3;7H,1-6H3;1,3-7H;3-7H;1-4H2;/q;;;-1;;+1
• InChIKey: PWCAMUUICWVDFW-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.47
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;ethynylbenzene;ethynylbenzene;oxolane;4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?

The IUPAC name of lithium;ethynylbenzene;ethynylbenzene;oxolane;4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane (CID 157470375) is lithium;ethynylbenzene;ethynylbenzene;oxolane;4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane.

What is the SMILES notation for lithium;ethynylbenzene;ethynylbenzene;oxolane;4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?

The canonical SMILES for lithium;ethynylbenzene;ethynylbenzene;oxolane;4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane is C#Cc1ccccc1.C1CCOC1.CC(C)OB1OC(C)(C)C(C)(C)O1.CC1(C)OB(C#Cc2ccccc2)OC1(C)C.[C-]#Cc1ccccc1.[Li+].

What is the InChIKey of lithium;ethynylbenzene;ethynylbenzene;oxolane;4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?

The InChIKey is PWCAMUUICWVDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BO2.C9H19BO3.C8H6.C8H5.C4H8O.Li/c1-13(2)14(3,4)17-15(16-13)11-10-12-8-6-5-7-9-12;1-7(2)11-10-12-8(3,4)9(5,6)13-10;2*1-2-8-6-4-3-5-7-8;1-2-4-5-3-1;/h5-9H,1-4H3;7H,1-6H3;1,3-7H;3-7H;1-4H2;/q;;;-1;;+1.

What are the key properties of lithium;ethynylbenzene;ethynylbenzene;oxolane;4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?

lithium;ethynylbenzene;ethynylbenzene;oxolane;4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane has a molecular weight of 696.47 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;ethynylbenzene;ethynylbenzene;oxolane;4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane is sourced from PubChem (CID 157470375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).