3-ethylheptyl-(5-ethyl-2-methyloctyl)-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]azanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)alumanuide

C79H52AlF34N — CID 22638269

IUPAC3-ethylheptyl-(5-ethyl-2-methyloctyl)-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]azanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)alumanuide
SMILESCCCCC(CC)CC[NH+](CC(C)CCC(CC)CCC)c1cc(F)c(F)c(C(F)(F)F)c1F.Fc1cc2c(c(F)c1F)-c1c(F)c(F)c(F)c(F)c1C2[Al-](C1c2cc(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c21)(C1c2cc(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c21)C1c2cc(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C27H43F6N.4C13H2F7.Al/c1-6-10-12-21(9-4)15-16-34(18-19(5)13-14-20(8-3)11-7-2)23-17-22(28)25(29)24(26(23)30)27(31,32)33;4*14-5-2-3-1-4-7(6(3)10(17)9(5)16)11(18)13(20)12(19)8(4)15;/h17,19-21H,6-16,18H2,1-5H3;4*1-2H;/q;;;;;-1/p+1
InChIKeyWOAWBLAIEFWYRR-UHFFFAOYSA-O
MW1688.21 g/mol
LogP25.23
Rot. Bonds20

About 3-ethylheptyl-(5-ethyl-2-methyloctyl)-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]azanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)alumanuide

3-ethylheptyl-(5-ethyl-2-methyloctyl)-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]azanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)alumanuide (PubChem CID 22638269) has the molecular formula C79H52AlF34N and a molecular weight of 1688.21 g/mol. Its IUPAC name is 3-ethylheptyl-(5-ethyl-2-methyloctyl)-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]azanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)alumanuide.

Molecular Properties

Compound Name3-ethylheptyl-(5-ethyl-2-methyloctyl)-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]azanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)alumanuide
PubChem CID22638269
Molecular FormulaC79H52AlF34N
Molecular Weight1688.21 g/mol
Exact Mass1687.34
IUPAC Name3-ethylheptyl-(5-ethyl-2-methyloctyl)-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]azanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)alumanuide
SMILESCCCCC(CC)CC[NH+](CC(C)CCC(CC)CCC)c1cc(F)c(F)c(C(F)(F)F)c1F.Fc1cc2c(c(F)c1F)-c1c(F)c(F)c(F)c(F)c1C2[Al-](C1c2cc(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c21)(C1c2cc(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c21)C1c2cc(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C27H43F6N.4C13H2F7.Al/c1-6-10-12-21(9-4)15-16-34(18-19(5)13-14-20(8-3)11-7-2)23-17-22(28)25(29)24(26(23)30)27(31,32)33;4*14-5-2-3-1-4-7(6(3)10(17)9(5)16)11(18)13(20)12(19)8(4)15;/h17,19-21H,6-16,18H2,1-5H3;4*1-2H;/q;;;;;-1/p+1
InChIKeyWOAWBLAIEFWYRR-UHFFFAOYSA-O
XLogP25.23
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001688.21
LogP ≤ 525.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

butyl-(5-ethyl-2-methyloctyl)-phenylazanium
CID 23123538
(2,4-difluorophenyl)-hexyl-nonylazanium;tetrakis(5-ethyl-2-methyloctyl)boranuide
CID 22637379
N-ethyl-N-(5-ethyl-2-methyloctyl)-2,3,4,5-tetrafluoroaniline
CID 22638279
(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
(2,4-difluorophenyl)-ethyl-propylazanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)boranuide
CID 22637736
(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
N-[1-(2,4-difluorophenyl)ethyl]-2-ethylhexan-1-amine
CID 43103346
(2,5-difluorophenyl)-(3-ethylheptyl)-propylphosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide
CID 22637796
5-ethylnonane;5-propylnonane
CID 157441807
2,4,5-trifluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)aniline
CID 22638145
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
6-ethyl-1-fluoro-2-methyldecane
CID 130372234

Frequently Asked Questions

What is the IUPAC name of 3-ethylheptyl-(5-ethyl-2-methyloctyl)-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]azanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)alumanuide?
The IUPAC name of 3-ethylheptyl-(5-ethyl-2-methyloctyl)-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]azanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)alumanuide (CID 22638269) is 3-ethylheptyl-(5-ethyl-2-methyloctyl)-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]azanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)alumanuide.
What is the SMILES notation for 3-ethylheptyl-(5-ethyl-2-methyloctyl)-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]azanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)alumanuide?
The canonical SMILES for 3-ethylheptyl-(5-ethyl-2-methyloctyl)-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]azanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)alumanuide is CCCCC(CC)CC[NH+](CC(C)CCC(CC)CCC)c1cc(F)c(F)c(C(F)(F)F)c1F.Fc1cc2c(c(F)c1F)-c1c(F)c(F)c(F)c(F)c1C2[Al-](C1c2cc(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c21)(C1c2cc(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c21)C1c2cc(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c21.
What is the InChIKey of 3-ethylheptyl-(5-ethyl-2-methyloctyl)-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]azanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)alumanuide?
The InChIKey is WOAWBLAIEFWYRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H43F6N.4C13H2F7.Al/c1-6-10-12-21(9-4)15-16-34(18-19(5)13-14-20(8-3)11-7-2)23-17-22(28)25(29)24(26(23)30)27(31,32)33;4*14-5-2-3-1-4-7(6(3)10(17)9(5)16)11(18)13(20)12(19)8(4)15;/h17,19-21H,6-16,18H2,1-5H3;4*1-2H;/q;;;;;-1/p+1.
What are the key properties of 3-ethylheptyl-(5-ethyl-2-methyloctyl)-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]azanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)alumanuide?
3-ethylheptyl-(5-ethyl-2-methyloctyl)-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]azanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)alumanuide has a molecular weight of 1688.21 g/mol, XLogP of 25.23, 20 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylheptyl-(5-ethyl-2-methyloctyl)-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]azanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)alumanuide is sourced from PubChem (CID 22638269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).