lithium [3-(1-adamantyl)-4-methoxyphenyl]-trimethoxyboranuide

C20H30BLiO4 — CID 171115300

IUPAClithium [3-(1-adamantyl)-4-methoxyphenyl]-trimethoxyboranuide
SMILESCOc1ccc([B-](OC)(OC)OC)cc1C12CC3CC(CC(C3)C1)C2.[Li+]
InChIInChI=1S/C20H30BO4.Li/c1-22-19-6-5-17(21(23-2,24-3)25-4)10-18(19)20-11-14-7-15(12-20)9-16(8-14)13-20;/h5-6,10,14-16H,7-9,11-13H2,1-4H3;/q-1;+1
InChIKeyBXWQFSPFECWZFW-UHFFFAOYSA-N
MW352.21 g/mol
LogP0.25
Rot. Bonds6

About lithium [3-(1-adamantyl)-4-methoxyphenyl]-trimethoxyboranuide

lithium [3-(1-adamantyl)-4-methoxyphenyl]-trimethoxyboranuide (PubChem CID 171115300) has the molecular formula C20H30BLiO4 and a molecular weight of 352.21 g/mol. Its IUPAC name is lithium [3-(1-adamantyl)-4-methoxyphenyl]-trimethoxyboranuide.

Molecular Properties

Compound Namelithium [3-(1-adamantyl)-4-methoxyphenyl]-trimethoxyboranuide
PubChem CID171115300
Molecular FormulaC20H30BLiO4
Molecular Weight352.21 g/mol
Exact Mass352.24
IUPAC Namelithium [3-(1-adamantyl)-4-methoxyphenyl]-trimethoxyboranuide
SMILESCOc1ccc([B-](OC)(OC)OC)cc1C12CC3CC(CC(C3)C1)C2.[Li+]
InChIInChI=1S/C20H30BO4.Li/c1-22-19-6-5-17(21(23-2,24-3)25-4)10-18(19)20-11-14-7-15(12-20)9-16(8-14)13-20;/h5-6,10,14-16H,7-9,11-13H2,1-4H3;/q-1;+1
InChIKeyBXWQFSPFECWZFW-UHFFFAOYSA-N
XLogP0.25
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 lithium [3-(1-adamantyl)-4-methoxyphenyl]-trimethoxyboranuide?
The IUPAC name of lithium [3-(1-adamantyl)-4-methoxyphenyl]-trimethoxyboranuide (CID 171115300) is lithium [3-(1-adamantyl)-4-methoxyphenyl]-trimethoxyboranuide.
What is the SMILES notation for lithium [3-(1-adamantyl)-4-methoxyphenyl]-trimethoxyboranuide?
The canonical SMILES for lithium [3-(1-adamantyl)-4-methoxyphenyl]-trimethoxyboranuide is COc1ccc([B-](OC)(OC)OC)cc1C12CC3CC(CC(C3)C1)C2.[Li+].
What is the InChIKey of lithium [3-(1-adamantyl)-4-methoxyphenyl]-trimethoxyboranuide?
The InChIKey is BXWQFSPFECWZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BO4.Li/c1-22-19-6-5-17(21(23-2,24-3)25-4)10-18(19)20-11-14-7-15(12-20)9-16(8-14)13-20;/h5-6,10,14-16H,7-9,11-13H2,1-4H3;/q-1;+1.
What are the key properties of lithium [3-(1-adamantyl)-4-methoxyphenyl]-trimethoxyboranuide?
lithium [3-(1-adamantyl)-4-methoxyphenyl]-trimethoxyboranuide has a molecular weight of 352.21 g/mol, XLogP of 0.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [3-(1-adamantyl)-4-methoxyphenyl]-trimethoxyboranuide is sourced from PubChem (CID 171115300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).