2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide

C45H76AlF8P — CID 22638316

IUPAC2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide
SMILESCCCC(C)C[Al-](CC(C)CCC)(CC(C)CCC)CC(C)CCC.CCC[PH2+]CC(C)CCC.Fc1ccc(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C12H2F8.C9H21P.4C6H13.Al/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17;1-4-6-9(3)8-10-7-5-2;4*1-4-5-6(2)3;/h1-2H;9-10H,4-8H2,1-3H3;4*6H,2,4-5H2,1,3H3;/q;;;;;;-1/p+1
InChIKeyUVDQTSNZMULJGQ-UHFFFAOYSA-O
MW827.04 g/mol
LogP16.89
Rot. Bonds23

About 2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide

2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide (PubChem CID 22638316) has the molecular formula C45H76AlF8P and a molecular weight of 827.04 g/mol. Its IUPAC name is 2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide.

Molecular Properties

Compound Name2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide
PubChem CID22638316
Molecular FormulaC45H76AlF8P
Molecular Weight827.04 g/mol
Exact Mass826.54
IUPAC Name2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide
SMILESCCCC(C)C[Al-](CC(C)CCC)(CC(C)CCC)CC(C)CCC.CCC[PH2+]CC(C)CCC.Fc1ccc(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C12H2F8.C9H21P.4C6H13.Al/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17;1-4-6-9(3)8-10-7-5-2;4*1-4-5-6(2)3;/h1-2H;9-10H,4-8H2,1-3H3;4*6H,2,4-5H2,1,3H3;/q;;;;;;-1/p+1
InChIKeyUVDQTSNZMULJGQ-UHFFFAOYSA-O
XLogP16.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.04
LogP ≤ 516.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetraoctylboranuide
CID 22638079
bis(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide
CID 22637971
1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;N-propylpropan-1-amine
CID 160588868
(5-ethyl-2-methyloctyl)-methylphosphanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)alumanuide
CID 22637792
boric acid;tris(butyl-(2-methylpentyl)-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphane);tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene)
CID 173225328
1,2,4,5-tetrafluoro-3-(2,3,4-trifluorophenyl)benzene
CID 164665926
(2,5-difluorophenyl)-(2-methylpentyl)-(1,1,2,2,2-pentafluoroethyl)phosphanium;tetrakis(5-ethyl-2-methyloctyl)alumanuide
CID 22637937
2-methyl-1-(2,3,4-trifluorophenyl)butan-1-ol
CID 63718158
1,2-difluoro-4-(2-methylpentyl)benzene
CID 143267689
1-(3-bromo-4-fluorophenyl)-3-methylhexan-1-ol
CID 65147954
4-butan-2-yl-2-(2,3,4-trifluorophenyl)-1,3-thiazole
CID 107935853
1-(3,4-difluorophenyl)-N-ethyl-3-methylhexan-1-amine
CID 63413122

Frequently Asked Questions

What is the IUPAC name of 2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide?
The IUPAC name of 2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide (CID 22638316) is 2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide.
What is the SMILES notation for 2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide?
The canonical SMILES for 2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide is CCCC(C)C[Al-](CC(C)CCC)(CC(C)CCC)CC(C)CCC.CCC[PH2+]CC(C)CCC.Fc1ccc(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of 2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide?
The InChIKey is UVDQTSNZMULJGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H2F8.C9H21P.4C6H13.Al/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17;1-4-6-9(3)8-10-7-5-2;4*1-4-5-6(2)3;/h1-2H;9-10H,4-8H2,1-3H3;4*6H,2,4-5H2,1,3H3;/q;;;;;;-1/p+1.
What are the key properties of 2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide?
2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide has a molecular weight of 827.04 g/mol, XLogP of 16.89, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide is sourced from PubChem (CID 22638316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).