Compound Summary for: CID 71464723

Molecular Formula: C70H58BClF4NO2OsP3   Molecular Weight: 1350.623919   InChIKey: RDVOLIPMNLKAJT-BTMWYAKZSA-M
Compound Information
CID 71464723
Create Date: 2013-06-06
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 1350.623919 [g/mol]
Molecular FormulaC70H58BClF4NO2OsP3
H-Bond Donor0
H-Bond Acceptor12
Rotatable Bond Count17
Exact Mass1351.301292
MonoIsotopic Mass1351.301292
Topological Polar Surface Area38.7
Heavy Atom Count83
Formal Charge0
Complexity1010
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[(5E)-6-(benzyliminomethyl)-7-methoxy-7-oxohepta-1,3,5-trien-2-yl]-triphenylphosphanium;osmium(4+);triphenylphosphane;chloride;tetrafluoroborate
InChIInChI=1S/C34H28NO2P.2C18H15P.BF4.ClH.Os/c1-28(16-15-19-30(34(36)37-2)27-35-26-29-17-7-3-8-18-29)38(31-20-9-4-10-21-31,32-22-11-5-12-23-32)33-24-13-6-14-25-33;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;;/h1,3-14,16-25H,26H2,2H3;2*1-15H;;1H;/q-2;;;-1;;+4/p-1/b30-19+;;;;;
InChIKeyRDVOLIPMNLKAJT-BTMWYAKZSA-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-]=NCC4=CC=CC=C4.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-]=NCC4=CC=CC=C4.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