Compound Summary for: CID 9896287

Molecular Formula: C24BF20Li   Molecular Weight: 685.976864   InChIKey: WTTFKRRTEAPVBI-UHFFFAOYSA-N
Compound Information
CID 9896287
Create Date: 2006-10-25
Deprecated compound

No substance information
Properties and Descriptors
Properties
Molecular Weight 685.976864 [g/mol]
Molecular FormulaC24BF20Li
H-Bond Donor0
H-Bond Acceptor21
Rotatable Bond Count4
Exact Mass685.993374
MonoIsotopic Mass685.993374
Topological Polar Surface Area0
Heavy Atom Count46
Formal Charge0
Complexity808
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Descriptors
IUPAC Namelithium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
InChIInChI=1S/C24BF20.Li/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;/q-1;+1
InChIKeyWTTFKRRTEAPVBI-UHFFFAOYSA-N
Canonical SMILES[Li+].[B-](C1=C(C(=C(C(=C1F)F)F)F)F)(C2=C(C(=C(C(=C2F)F)F)F)F)(C3=C(C(=C(C(=C3F)F)F)F)F)C4=C(C(=C(C(=C4F)F)F)F)F
Isomeric SMILES[Li+].[B-](C1=C(C(=C(C(=C1F)F)F)F)F)(C2=C(C(=C(C(=C2F)F)F)F)F)(C3=C(C(=C(C(=C3F)F)F)F)F)C4=C(C(=C(C(=C4F)F)F)F)F