(2,4-difluorophenyl)-hexyl-nonylazanium;tetrakis(5-ethyl-2-methyloctyl)boranuide

C65H128BF2N — CID 22637379

IUPAC(2,4-difluorophenyl)-hexyl-nonylazanium;tetrakis(5-ethyl-2-methyloctyl)boranuide
SMILESCCCC(CC)CCC(C)C[B-](CC(C)CCC(CC)CCC)(CC(C)CCC(CC)CCC)CC(C)CCC(CC)CCC.CCCCCCCCC[NH+](CCCCCC)c1ccc(F)cc1F
InChIInChI=1S/C44H92B.C21H35F2N/c1-13-21-41(17-5)29-25-37(9)33-45(34-38(10)26-30-42(18-6)22-14-2,35-39(11)27-31-43(19-7)23-15-3)36-40(12)28-32-44(20-8)24-16-4;1-3-5-7-9-10-11-13-17-24(16-12-8-6-4-2)21-15-14-19(22)18-20(21)23/h37-44H,13-36H2,1-12H3;14-15,18H,3-13,16-17H2,1-2H3/q-1;/p+1
InChIKeyYDRZVIAJVLMMNI-UHFFFAOYSA-O
MW972.55 g/mol
LogP22.22
Rot. Bonds46

About (2,4-difluorophenyl)-hexyl-nonylazanium;tetrakis(5-ethyl-2-methyloctyl)boranuide

(2,4-difluorophenyl)-hexyl-nonylazanium;tetrakis(5-ethyl-2-methyloctyl)boranuide (PubChem CID 22637379) has the molecular formula C65H128BF2N and a molecular weight of 972.55 g/mol. Its IUPAC name is (2,4-difluorophenyl)-hexyl-nonylazanium;tetrakis(5-ethyl-2-methyloctyl)boranuide.

Molecular Properties

Compound Name(2,4-difluorophenyl)-hexyl-nonylazanium;tetrakis(5-ethyl-2-methyloctyl)boranuide
PubChem CID22637379
Molecular FormulaC65H128BF2N
Molecular Weight972.55 g/mol
Exact Mass972.01
IUPAC Name(2,4-difluorophenyl)-hexyl-nonylazanium;tetrakis(5-ethyl-2-methyloctyl)boranuide
SMILESCCCC(CC)CCC(C)C[B-](CC(C)CCC(CC)CCC)(CC(C)CCC(CC)CCC)CC(C)CCC(CC)CCC.CCCCCCCCC[NH+](CCCCCC)c1ccc(F)cc1F
InChIInChI=1S/C44H92B.C21H35F2N/c1-13-21-41(17-5)29-25-37(9)33-45(34-38(10)26-30-42(18-6)22-14-2,35-39(11)27-31-43(19-7)23-15-3)36-40(12)28-32-44(20-8)24-16-4;1-3-5-7-9-10-11-13-17-24(16-12-8-6-4-2)21-15-14-19(22)18-20(21)23/h37-44H,13-36H2,1-12H3;14-15,18H,3-13,16-17H2,1-2H3/q-1;/p+1
InChIKeyYDRZVIAJVLMMNI-UHFFFAOYSA-O
XLogP22.22
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds46
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.55
LogP ≤ 522.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-hexyl-nonylazanium;tetrakis(5-ethyl-2-methyloctyl)boranuide?
The IUPAC name of (2,4-difluorophenyl)-hexyl-nonylazanium;tetrakis(5-ethyl-2-methyloctyl)boranuide (CID 22637379) is (2,4-difluorophenyl)-hexyl-nonylazanium;tetrakis(5-ethyl-2-methyloctyl)boranuide.
What is the SMILES notation for (2,4-difluorophenyl)-hexyl-nonylazanium;tetrakis(5-ethyl-2-methyloctyl)boranuide?
The canonical SMILES for (2,4-difluorophenyl)-hexyl-nonylazanium;tetrakis(5-ethyl-2-methyloctyl)boranuide is CCCC(CC)CCC(C)C[B-](CC(C)CCC(CC)CCC)(CC(C)CCC(CC)CCC)CC(C)CCC(CC)CCC.CCCCCCCCC[NH+](CCCCCC)c1ccc(F)cc1F.
What is the InChIKey of (2,4-difluorophenyl)-hexyl-nonylazanium;tetrakis(5-ethyl-2-methyloctyl)boranuide?
The InChIKey is YDRZVIAJVLMMNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H92B.C21H35F2N/c1-13-21-41(17-5)29-25-37(9)33-45(34-38(10)26-30-42(18-6)22-14-2,35-39(11)27-31-43(19-7)23-15-3)36-40(12)28-32-44(20-8)24-16-4;1-3-5-7-9-10-11-13-17-24(16-12-8-6-4-2)21-15-14-19(22)18-20(21)23/h37-44H,13-36H2,1-12H3;14-15,18H,3-13,16-17H2,1-2H3/q-1;/p+1.
What are the key properties of (2,4-difluorophenyl)-hexyl-nonylazanium;tetrakis(5-ethyl-2-methyloctyl)boranuide?
(2,4-difluorophenyl)-hexyl-nonylazanium;tetrakis(5-ethyl-2-methyloctyl)boranuide has a molecular weight of 972.55 g/mol, XLogP of 22.22, 46 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)-hexyl-nonylazanium;tetrakis(5-ethyl-2-methyloctyl)boranuide is sourced from PubChem (CID 22637379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).