tris(tributyl-[1,1,1-tris(4-chlorophenyl)decan-4-yl]azanium);borate

C120H171BCl9N3O3 — CID 160642048

IUPACtris(tributyl-[1,1,1-tris(4-chlorophenyl)decan-4-yl]azanium);borate
SMILESCCCCCCC(CCC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](CCCC)(CCCC)CCCC.CCCCCCC(CCC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](CCCC)(CCCC)CCCC.CCCCCCC(CCC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](CCCC)(CCCC)CCCC.[O-]B([O-])[O-]
InChIInChI=1S/3C40H57Cl3N.BO3/c3*1-5-9-13-14-15-39(44(30-10-6-2,31-11-7-3)32-12-8-4)28-29-40(33-16-22-36(41)23-17-33,34-18-24-37(42)25-19-34)35-20-26-38(43)27-21-35;2-1(3)4/h3*16-27,39H,5-15,28-32H2,1-4H3;/q3*+1;-3
InChIKeyRJHPUIWWEVJGNX-UHFFFAOYSA-N
MW2033.59 g/mol
LogP36.00
Rot. Bonds63

About tris(tributyl-[1,1,1-tris(4-chlorophenyl)decan-4-yl]azanium);borate

tris(tributyl-[1,1,1-tris(4-chlorophenyl)decan-4-yl]azanium);borate (PubChem CID 160642048) has the molecular formula C120H171BCl9N3O3 and a molecular weight of 2033.59 g/mol. Its IUPAC name is tris(tributyl-[1,1,1-tris(4-chlorophenyl)decan-4-yl]azanium);borate.

Molecular Properties

Compound Nametris(tributyl-[1,1,1-tris(4-chlorophenyl)decan-4-yl]azanium);borate
PubChem CID160642048
Molecular FormulaC120H171BCl9N3O3
Molecular Weight2033.59 g/mol
Exact Mass2028.06
IUPAC Nametris(tributyl-[1,1,1-tris(4-chlorophenyl)decan-4-yl]azanium);borate
SMILESCCCCCCC(CCC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](CCCC)(CCCC)CCCC.CCCCCCC(CCC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](CCCC)(CCCC)CCCC.CCCCCCC(CCC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](CCCC)(CCCC)CCCC.[O-]B([O-])[O-]
InChIInChI=1S/3C40H57Cl3N.BO3/c3*1-5-9-13-14-15-39(44(30-10-6-2,31-11-7-3)32-12-8-4)28-29-40(33-16-22-36(41)23-17-33,34-18-24-37(42)25-19-34)35-20-26-38(43)27-21-35;2-1(3)4/h3*16-27,39H,5-15,28-32H2,1-4H3;/q3*+1;-3
InChIKeyRJHPUIWWEVJGNX-UHFFFAOYSA-N
XLogP36.00
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds63
Heavy Atoms136
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002033.59
LogP ≤ 536.00
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tris(tributyl-[1,1,1-tris(4-chlorophenyl)decan-4-yl]azanium);borate 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 tris(tributyl-[1,1,1-tris(4-chlorophenyl)decan-4-yl]azanium);borate?
The IUPAC name of tris(tributyl-[1,1,1-tris(4-chlorophenyl)decan-4-yl]azanium);borate (CID 160642048) is tris(tributyl-[1,1,1-tris(4-chlorophenyl)decan-4-yl]azanium);borate.
What is the SMILES notation for tris(tributyl-[1,1,1-tris(4-chlorophenyl)decan-4-yl]azanium);borate?
The canonical SMILES for tris(tributyl-[1,1,1-tris(4-chlorophenyl)decan-4-yl]azanium);borate is CCCCCCC(CCC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](CCCC)(CCCC)CCCC.CCCCCCC(CCC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](CCCC)(CCCC)CCCC.CCCCCCC(CCC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](CCCC)(CCCC)CCCC.[O-]B([O-])[O-].
What is the InChIKey of tris(tributyl-[1,1,1-tris(4-chlorophenyl)decan-4-yl]azanium);borate?
The InChIKey is RJHPUIWWEVJGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C40H57Cl3N.BO3/c3*1-5-9-13-14-15-39(44(30-10-6-2,31-11-7-3)32-12-8-4)28-29-40(33-16-22-36(41)23-17-33,34-18-24-37(42)25-19-34)35-20-26-38(43)27-21-35;2-1(3)4/h3*16-27,39H,5-15,28-32H2,1-4H3;/q3*+1;-3.
What are the key properties of tris(tributyl-[1,1,1-tris(4-chlorophenyl)decan-4-yl]azanium);borate?
tris(tributyl-[1,1,1-tris(4-chlorophenyl)decan-4-yl]azanium);borate has a molecular weight of 2033.59 g/mol, XLogP of 36.00, 63 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(tributyl-[1,1,1-tris(4-chlorophenyl)decan-4-yl]azanium);borate is sourced from PubChem (CID 160642048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).