dilithium;dioxido-(3,4,5-trimethyl-2-pyridinyl)borane

C8H10BLi2NO2 — CID 158844957

IUPACdilithium;dioxido-(3,4,5-trimethyl-2-pyridinyl)borane
SMILESCc1cnc(B([O-])[O-])c(C)c1C.[Li+].[Li+]
InChIInChI=1S/C8H10BNO2.2Li/c1-5-4-10-8(9(11)12)7(3)6(5)2;;/h4H,1-3H3;;/q-2;2*+1
InChIKeyIYSAMXHVTBYZTQ-UHFFFAOYSA-N
MW176.87 g/mol
LogP-7.57
Rot. Bonds1

About dilithium;dioxido-(3,4,5-trimethyl-2-pyridinyl)borane

dilithium;dioxido-(3,4,5-trimethyl-2-pyridinyl)borane (PubChem CID 158844957) has the molecular formula C8H10BLi2NO2 and a molecular weight of 176.87 g/mol. Its IUPAC name is dilithium;dioxido-(3,4,5-trimethyl-2-pyridinyl)borane.

Molecular Properties

Compound Namedilithium;dioxido-(3,4,5-trimethyl-2-pyridinyl)borane
PubChem CID158844957
Molecular FormulaC8H10BLi2NO2
Molecular Weight176.87 g/mol
Exact Mass177.11
IUPAC Namedilithium;dioxido-(3,4,5-trimethyl-2-pyridinyl)borane
SMILESCc1cnc(B([O-])[O-])c(C)c1C.[Li+].[Li+]
InChIInChI=1S/C8H10BNO2.2Li/c1-5-4-10-8(9(11)12)7(3)6(5)2;;/h4H,1-3H3;;/q-2;2*+1
InChIKeyIYSAMXHVTBYZTQ-UHFFFAOYSA-N
XLogP-7.57
TPSA59.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.87
LogP ≤ 5-7.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dilithium;dioxido-(3,4,5-trimethyl-2-pyridinyl)borane?
The IUPAC name of dilithium;dioxido-(3,4,5-trimethyl-2-pyridinyl)borane (CID 158844957) is dilithium;dioxido-(3,4,5-trimethyl-2-pyridinyl)borane.
What is the SMILES notation for dilithium;dioxido-(3,4,5-trimethyl-2-pyridinyl)borane?
The canonical SMILES for dilithium;dioxido-(3,4,5-trimethyl-2-pyridinyl)borane is Cc1cnc(B([O-])[O-])c(C)c1C.[Li+].[Li+].
What is the InChIKey of dilithium;dioxido-(3,4,5-trimethyl-2-pyridinyl)borane?
The InChIKey is IYSAMXHVTBYZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BNO2.2Li/c1-5-4-10-8(9(11)12)7(3)6(5)2;;/h4H,1-3H3;;/q-2;2*+1.
What are the key properties of dilithium;dioxido-(3,4,5-trimethyl-2-pyridinyl)borane?
dilithium;dioxido-(3,4,5-trimethyl-2-pyridinyl)borane has a molecular weight of 176.87 g/mol, XLogP of -7.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;dioxido-(3,4,5-trimethyl-2-pyridinyl)borane is sourced from PubChem (CID 158844957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).