lithium 2-phenylethynyl-tri(propan-2-yloxy)boranuide

C17H26BLiO3 — CID 23665678

IUPAClithium 2-phenylethynyl-tri(propan-2-yloxy)boranuide
SMILESCC(C)O[B-](C#Cc1ccccc1)(OC(C)C)OC(C)C.[Li+]
InChIInChI=1S/C17H26BO3.Li/c1-14(2)19-18(20-15(3)4,21-16(5)6)13-12-17-10-8-7-9-11-17;/h7-11,14-16H,1-6H3;/q-1;+1
InChIKeyMVXUDWYJNAIDBB-UHFFFAOYSA-N
MW296.14 g/mol
LogP0.80
Rot. Bonds6

About lithium 2-phenylethynyl-tri(propan-2-yloxy)boranuide

lithium 2-phenylethynyl-tri(propan-2-yloxy)boranuide (PubChem CID 23665678) has the molecular formula C17H26BLiO3 and a molecular weight of 296.14 g/mol. Its IUPAC name is lithium 2-phenylethynyl-tri(propan-2-yloxy)boranuide.

Molecular Properties

Compound Namelithium 2-phenylethynyl-tri(propan-2-yloxy)boranuide
PubChem CID23665678
Molecular FormulaC17H26BLiO3
Molecular Weight296.14 g/mol
Exact Mass296.21
IUPAC Namelithium 2-phenylethynyl-tri(propan-2-yloxy)boranuide
SMILESCC(C)O[B-](C#Cc1ccccc1)(OC(C)C)OC(C)C.[Li+]
InChIInChI=1S/C17H26BO3.Li/c1-14(2)19-18(20-15(3)4,21-16(5)6)13-12-17-10-8-7-9-11-17;/h7-11,14-16H,1-6H3;/q-1;+1
InChIKeyMVXUDWYJNAIDBB-UHFFFAOYSA-N
XLogP0.80
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 2-phenylethynyl-tri(propan-2-yloxy)boranuide?
The IUPAC name of lithium 2-phenylethynyl-tri(propan-2-yloxy)boranuide (CID 23665678) is lithium 2-phenylethynyl-tri(propan-2-yloxy)boranuide.
What is the SMILES notation for lithium 2-phenylethynyl-tri(propan-2-yloxy)boranuide?
The canonical SMILES for lithium 2-phenylethynyl-tri(propan-2-yloxy)boranuide is CC(C)O[B-](C#Cc1ccccc1)(OC(C)C)OC(C)C.[Li+].
What is the InChIKey of lithium 2-phenylethynyl-tri(propan-2-yloxy)boranuide?
The InChIKey is MVXUDWYJNAIDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BO3.Li/c1-14(2)19-18(20-15(3)4,21-16(5)6)13-12-17-10-8-7-9-11-17;/h7-11,14-16H,1-6H3;/q-1;+1.
What are the key properties of lithium 2-phenylethynyl-tri(propan-2-yloxy)boranuide?
lithium 2-phenylethynyl-tri(propan-2-yloxy)boranuide has a molecular weight of 296.14 g/mol, XLogP of 0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-phenylethynyl-tri(propan-2-yloxy)boranuide is sourced from PubChem (CID 23665678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).