tris(4-methoxyphenyl)-octylboranuide

C29H38BO3- — CID 18400265

IUPACtris(4-methoxyphenyl)-octylboranuide
SMILESCCCCCCCC[B-](c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C29H38BO3/c1-5-6-7-8-9-10-23-30(24-11-17-27(31-2)18-12-24,25-13-19-28(32-3)20-14-25)26-15-21-29(33-4)22-16-26/h11-22H,5-10,23H2,1-4H3/q-1
InChIKeyRHFNKWPREFRXPA-UHFFFAOYSA-N
MW445.43 g/mol
LogP5.54
Rot. Bonds13

About tris(4-methoxyphenyl)-octylboranuide

tris(4-methoxyphenyl)-octylboranuide (PubChem CID 18400265) has the molecular formula C29H38BO3- and a molecular weight of 445.43 g/mol. Its IUPAC name is tris(4-methoxyphenyl)-octylboranuide.

Molecular Properties

Compound Nametris(4-methoxyphenyl)-octylboranuide
PubChem CID18400265
Molecular FormulaC29H38BO3-
Molecular Weight445.43 g/mol
Exact Mass445.29
IUPAC Nametris(4-methoxyphenyl)-octylboranuide
SMILESCCCCCCCC[B-](c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C29H38BO3/c1-5-6-7-8-9-10-23-30(24-11-17-27(31-2)18-12-24,25-13-19-28(32-3)20-14-25)26-15-21-29(33-4)22-16-26/h11-22H,5-10,23H2,1-4H3/q-1
InChIKeyRHFNKWPREFRXPA-UHFFFAOYSA-N
XLogP5.54
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.43
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

lithium butyl-tris(4-methoxyphenyl)boranuide
CID 139652579
tetrabutylazanium;tris(4-methoxyphenyl)-pentylboranuide
CID 23284024
1-methoxy-4-tetradecoxybenzene
CID 91712423
butyl-tris(4-methoxyphenyl)boranuide;phenacyl(diphenyl)sulfanium
CID 139642196
butyl-tris(4-methylphenyl)boranuide
CID 18400281
1-methoxy-4-[1-(4-methoxyphenyl)octyl]benzene
CID 10520209
1-methoxy-4-[1-(4-methoxyphenyl)henicosyl]benzene
CID 168813672
1-methoxy-4-[1-(4-methoxyphenyl)heptyl]benzene
CID 57185259
butyl-tris(6-methoxynaphthalen-1-yl)boranuide
CID 139884581
bromo-(4-methoxyphenyl)-pentylphosphane
CID 175046504
1-methoxy-4-[2-(4-methoxyphenyl)tridecan-2-yl]benzene
CID 171405837
1-methoxy-4-(octoxymethyl)benzene
CID 11288168

Frequently Asked Questions

What is the IUPAC name of tris(4-methoxyphenyl)-octylboranuide?
The IUPAC name of tris(4-methoxyphenyl)-octylboranuide (CID 18400265) is tris(4-methoxyphenyl)-octylboranuide.
What is the SMILES notation for tris(4-methoxyphenyl)-octylboranuide?
The canonical SMILES for tris(4-methoxyphenyl)-octylboranuide is CCCCCCCC[B-](c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of tris(4-methoxyphenyl)-octylboranuide?
The InChIKey is RHFNKWPREFRXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38BO3/c1-5-6-7-8-9-10-23-30(24-11-17-27(31-2)18-12-24,25-13-19-28(32-3)20-14-25)26-15-21-29(33-4)22-16-26/h11-22H,5-10,23H2,1-4H3/q-1.
What are the key properties of tris(4-methoxyphenyl)-octylboranuide?
tris(4-methoxyphenyl)-octylboranuide has a molecular weight of 445.43 g/mol, XLogP of 5.54, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-methoxyphenyl)-octylboranuide is sourced from PubChem (CID 18400265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).