Compound Summary for: CID 71464727

Molecular Formula: C63H51BClF4O2OsP3S   Molecular Weight: 1277.551739   InChIKey: WWHRYPVJLKBLTR-NKSGRRHRSA-M
Compound Information
CID 71464727
Create Date: 2013-06-06
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 1277.551739 [g/mol]
Molecular FormulaC63H51BClF4O2OsP3S
H-Bond Donor0
H-Bond Acceptor12
Rotatable Bond Count14
Exact Mass1278.215513
MonoIsotopic Mass1278.215513
Topological Polar Surface Area58.4
Heavy Atom Count76
Formal Charge0
Complexity853
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count6
Descriptors
IUPAC Name[(5Z)-7-methoxy-7-oxo-6-(sulfanylidenemethyl)hepta-1,3,5-trien-2-yl]-triphenylphosphanium;osmium(4+);triphenylphosphane;chloride;tetrafluoroborate
InChIInChI=1S/C27H21O2PS.2C18H15P.BF4.ClH.Os/c1-22(13-12-14-23(21-31)27(28)29-2)30(24-15-6-3-7-16-24,25-17-8-4-9-18-25)26-19-10-5-11-20-26;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1(3,4)5;;/h1,3-11,13-20H,2H3;2*1-15H;;1H;/q-2;;;-1;;+4/p-1/b23-14+;;;;;
InChIKeyWWHRYPVJLKBLTR-NKSGRRHRSA-M
Canonical SMILES[B-](F)(F)(F)F.COC(=O)C(=C[C-]=CC(=[CH-])[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)[C-]=S.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-].[Os+4]
Isomeric SMILES[B-](F)(F)(F)F.COC(=O)/C(=C/[C-]=CC(=[CH-])[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)/[C-]=S.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-].[Os+4]
Old Version Substance Information