lithium tetrakis[(2-methylquinolin-8-yl)oxy]boranuide

C40H32BLiN4O4 — CID 23714786

IUPAClithium tetrakis[(2-methylquinolin-8-yl)oxy]boranuide
SMILESCc1ccc2cccc(O[B-](Oc3cccc4ccc(C)nc34)(Oc3cccc4ccc(C)nc34)Oc3cccc4ccc(C)nc34)c2n1.[Li+]
InChIInChI=1S/C40H32BN4O4.Li/c1-25-17-21-29-9-5-13-33(37(29)42-25)46-41(47-34-14-6-10-30-22-18-26(2)43-38(30)34,48-35-15-7-11-31-23-19-27(3)44-39(31)35)49-36-16-8-12-32-24-20-28(4)45-40(32)36;/h5-24H,1-4H3;/q-1;+1
InChIKeyAVPRLXSPVRRDIE-UHFFFAOYSA-N
MW650.47 g/mol
LogP6.17
Rot. Bonds8

About lithium tetrakis[(2-methylquinolin-8-yl)oxy]boranuide

lithium tetrakis[(2-methylquinolin-8-yl)oxy]boranuide (PubChem CID 23714786) has the molecular formula C40H32BLiN4O4 and a molecular weight of 650.47 g/mol. Its IUPAC name is lithium tetrakis[(2-methylquinolin-8-yl)oxy]boranuide.

Molecular Properties

Compound Namelithium tetrakis[(2-methylquinolin-8-yl)oxy]boranuide
PubChem CID23714786
Molecular FormulaC40H32BLiN4O4
Molecular Weight650.47 g/mol
Exact Mass650.27
IUPAC Namelithium tetrakis[(2-methylquinolin-8-yl)oxy]boranuide
SMILESCc1ccc2cccc(O[B-](Oc3cccc4ccc(C)nc34)(Oc3cccc4ccc(C)nc34)Oc3cccc4ccc(C)nc34)c2n1.[Li+]
InChIInChI=1S/C40H32BN4O4.Li/c1-25-17-21-29-9-5-13-33(37(29)42-25)46-41(47-34-14-6-10-30-22-18-26(2)43-38(30)34,48-35-15-7-11-31-23-19-27(3)44-39(31)35)49-36-16-8-12-32-24-20-28(4)45-40(32)36;/h5-24H,1-4H3;/q-1;+1
InChIKeyAVPRLXSPVRRDIE-UHFFFAOYSA-N
XLogP6.17
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.47
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze lithium tetrakis[(2-methylquinolin-8-yl)oxy]boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of lithium tetrakis[(2-methylquinolin-8-yl)oxy]boranuide?
The IUPAC name of lithium tetrakis[(2-methylquinolin-8-yl)oxy]boranuide (CID 23714786) is lithium tetrakis[(2-methylquinolin-8-yl)oxy]boranuide.
What is the SMILES notation for lithium tetrakis[(2-methylquinolin-8-yl)oxy]boranuide?
The canonical SMILES for lithium tetrakis[(2-methylquinolin-8-yl)oxy]boranuide is Cc1ccc2cccc(O[B-](Oc3cccc4ccc(C)nc34)(Oc3cccc4ccc(C)nc34)Oc3cccc4ccc(C)nc34)c2n1.[Li+].
What is the InChIKey of lithium tetrakis[(2-methylquinolin-8-yl)oxy]boranuide?
The InChIKey is AVPRLXSPVRRDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32BN4O4.Li/c1-25-17-21-29-9-5-13-33(37(29)42-25)46-41(47-34-14-6-10-30-22-18-26(2)43-38(30)34,48-35-15-7-11-31-23-19-27(3)44-39(31)35)49-36-16-8-12-32-24-20-28(4)45-40(32)36;/h5-24H,1-4H3;/q-1;+1.
What are the key properties of lithium tetrakis[(2-methylquinolin-8-yl)oxy]boranuide?
lithium tetrakis[(2-methylquinolin-8-yl)oxy]boranuide has a molecular weight of 650.47 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium tetrakis[(2-methylquinolin-8-yl)oxy]boranuide is sourced from PubChem (CID 23714786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).