lithium butyl-tris(4-methoxyphenyl)boranuide

C25H30BLiO3 — CID 139652579

IUPAClithium butyl-tris(4-methoxyphenyl)boranuide
SMILESCCCC[B-](c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.[Li+]
InChIInChI=1S/C25H30BO3.Li/c1-5-6-19-26(20-7-13-23(27-2)14-8-20,21-9-15-24(28-3)16-10-21)22-11-17-25(29-4)18-12-22;/h7-18H,5-6,19H2,1-4H3;/q-1;+1
InChIKeyOXPLUFONJVVOGX-UHFFFAOYSA-N
MW396.27 g/mol
LogP0.99
Rot. Bonds9

About lithium butyl-tris(4-methoxyphenyl)boranuide

lithium butyl-tris(4-methoxyphenyl)boranuide (PubChem CID 139652579) has the molecular formula C25H30BLiO3 and a molecular weight of 396.27 g/mol. Its IUPAC name is lithium butyl-tris(4-methoxyphenyl)boranuide.

Molecular Properties

Compound Namelithium butyl-tris(4-methoxyphenyl)boranuide
PubChem CID139652579
Molecular FormulaC25H30BLiO3
Molecular Weight396.27 g/mol
Exact Mass396.24
IUPAC Namelithium butyl-tris(4-methoxyphenyl)boranuide
SMILESCCCC[B-](c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.[Li+]
InChIInChI=1S/C25H30BO3.Li/c1-5-6-19-26(20-7-13-23(27-2)14-8-20,21-9-15-24(28-3)16-10-21)22-11-17-25(29-4)18-12-22;/h7-18H,5-6,19H2,1-4H3;/q-1;+1
InChIKeyOXPLUFONJVVOGX-UHFFFAOYSA-N
XLogP0.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tris(4-methoxyphenyl)-octylboranuide
CID 18400265
tetrabutylazanium;tris(4-methoxyphenyl)-pentylboranuide
CID 23284024
butyl-tris(4-methylphenyl)boranuide
CID 18400281
butyl-tris(4-methoxyphenyl)boranuide;phenacyl(diphenyl)sulfanium
CID 139642196
butyl-tris(6-methoxynaphthalen-1-yl)boranuide
CID 139884581
tributyl-(4-methoxyphenyl)stannane
CID 2762547
1-methoxy-4-tetradecoxybenzene
CID 91712423
butoxy-bis(4-methoxyphenyl)phosphane
CID 12682356
1-butylsulfonyl-4-methoxybenzene
CID 12696371
bromo-(4-methoxyphenyl)-pentylphosphane
CID 175046504
1-methoxy-4-nonan-5-ylbenzene
CID 14937032
1-butoxy-4-[(4-methoxyphenyl)methyl]benzene
CID 145063136

Frequently Asked Questions

What is the IUPAC name of lithium butyl-tris(4-methoxyphenyl)boranuide?
The IUPAC name of lithium butyl-tris(4-methoxyphenyl)boranuide (CID 139652579) is lithium butyl-tris(4-methoxyphenyl)boranuide.
What is the SMILES notation for lithium butyl-tris(4-methoxyphenyl)boranuide?
The canonical SMILES for lithium butyl-tris(4-methoxyphenyl)boranuide is CCCC[B-](c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.[Li+].
What is the InChIKey of lithium butyl-tris(4-methoxyphenyl)boranuide?
The InChIKey is OXPLUFONJVVOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BO3.Li/c1-5-6-19-26(20-7-13-23(27-2)14-8-20,21-9-15-24(28-3)16-10-21)22-11-17-25(29-4)18-12-22;/h7-18H,5-6,19H2,1-4H3;/q-1;+1.
What are the key properties of lithium butyl-tris(4-methoxyphenyl)boranuide?
lithium butyl-tris(4-methoxyphenyl)boranuide has a molecular weight of 396.27 g/mol, XLogP of 0.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium butyl-tris(4-methoxyphenyl)boranuide is sourced from PubChem (CID 139652579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).