(2,5-difluorophenyl)-(3-ethylheptyl)-propylphosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide

C62H122BF2P — CID 22637796

IUPAC(2,5-difluorophenyl)-(3-ethylheptyl)-propylphosphanium;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.CCCCC(CC)CC[PH+](CCC)c1cc(F)ccc1F
InChIInChI=1S/C44H92B.C18H29F2P/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;1-4-7-8-15(6-3)11-13-21(12-5-2)18-14-16(19)9-10-17(18)20/h37-44H,13-36H2,1-12H3;9-10,14-15H,4-8,11-13H2,1-3H3/q-1;/p+1
InChIKeyZUEDCLAHXVRZQV-UHFFFAOYSA-O
MW947.44 g/mol
LogP22.23
Rot. Bonds42

About (2,5-difluorophenyl)-(3-ethylheptyl)-propylphosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide

(2,5-difluorophenyl)-(3-ethylheptyl)-propylphosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide (PubChem CID 22637796) has the molecular formula C62H122BF2P and a molecular weight of 947.44 g/mol. Its IUPAC name is (2,5-difluorophenyl)-(3-ethylheptyl)-propylphosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide.

Molecular Properties

Compound Name(2,5-difluorophenyl)-(3-ethylheptyl)-propylphosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide
PubChem CID22637796
Molecular FormulaC62H122BF2P
Molecular Weight947.44 g/mol
Exact Mass946.93
IUPAC Name(2,5-difluorophenyl)-(3-ethylheptyl)-propylphosphanium;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.CCCCC(CC)CC[PH+](CCC)c1cc(F)ccc1F
InChIInChI=1S/C44H92B.C18H29F2P/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;1-4-7-8-15(6-3)11-13-21(12-5-2)18-14-16(19)9-10-17(18)20/h37-44H,13-36H2,1-12H3;9-10,14-15H,4-8,11-13H2,1-3H3/q-1;/p+1
InChIKeyZUEDCLAHXVRZQV-UHFFFAOYSA-O
XLogP22.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds42
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.44
LogP ≤ 522.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2,4-difluorophenyl)-hexyl-nonylazanium;tetrakis(5-ethyl-2-methyloctyl)boranuide
CID 22637379
tetrakis(5-ethyl-2-methyloctyl)boranuide
CID 22637381
(2,4-difluorophenyl)-ethyl-(5-ethyl-2-methyloctyl)phosphanium
CID 23123032
(5-ethyl-2-methyloctyl)-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide
CID 22637794
(2,5-difluorophenyl)-(2-methylpentyl)-(1,1,2,2,2-pentafluoroethyl)phosphanium;tetrakis(5-ethyl-2-methyloctyl)alumanuide
CID 22637937
butyl-nonyl-(2,3,4,5-tetrafluorophenyl)phosphanium;tetrakis(2-methylpentyl)boranuide
CID 22637807
(2,5-difluorophenyl)-(3-ethylheptyl)-methylphosphane
CID 22638408
N-[1-(2,4-difluorophenyl)ethyl]-2-ethylhexan-1-amine
CID 43103346
1-(2-ethylhexyl)-2,4-difluorobenzene;titanium
CID 174433926
N-(3-ethylheptyl)-2,5-difluoro-N-hexylaniline
CID 18388713
(2,5-difluorophenyl)-(2-methylpentyl)-(1,1,2,2,2-pentafluoroethyl)phosphanium
CID 23123698
2-ethyl-N-[1-(3-fluorophenyl)propyl]hexan-1-amine
CID 114871074

Frequently Asked Questions

What is the IUPAC name of (2,5-difluorophenyl)-(3-ethylheptyl)-propylphosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide?
The IUPAC name of (2,5-difluorophenyl)-(3-ethylheptyl)-propylphosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide (CID 22637796) is (2,5-difluorophenyl)-(3-ethylheptyl)-propylphosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide.
What is the SMILES notation for (2,5-difluorophenyl)-(3-ethylheptyl)-propylphosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide?
The canonical SMILES for (2,5-difluorophenyl)-(3-ethylheptyl)-propylphosphanium;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.CCCCC(CC)CC[PH+](CCC)c1cc(F)ccc1F.
What is the InChIKey of (2,5-difluorophenyl)-(3-ethylheptyl)-propylphosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide?
The InChIKey is ZUEDCLAHXVRZQV-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H92B.C18H29F2P/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;1-4-7-8-15(6-3)11-13-21(12-5-2)18-14-16(19)9-10-17(18)20/h37-44H,13-36H2,1-12H3;9-10,14-15H,4-8,11-13H2,1-3H3/q-1;/p+1.
What are the key properties of (2,5-difluorophenyl)-(3-ethylheptyl)-propylphosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide?
(2,5-difluorophenyl)-(3-ethylheptyl)-propylphosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide has a molecular weight of 947.44 g/mol, XLogP of 22.23, 42 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluorophenyl)-(3-ethylheptyl)-propylphosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide is sourced from PubChem (CID 22637796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).