Compound Summary for: CID 71464724

Molecular Formula: C59H49Cl2OOsP3   Molecular Weight: 1128.077046   InChIKey: ASUGHTNALPBOPD-UHFFFAOYSA-L
Compound Information
CID 71464724
Create Date: 2013-06-06
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 1128.077046 [g/mol]
Molecular FormulaC59H49Cl2OOsP3
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count11
Exact Mass1128.198812
MonoIsotopic Mass1128.198812
Topological Polar Surface Area20.2
Heavy Atom Count66
Formal Charge0
Complexity640
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count6
Descriptors
IUPAC Name3-hydroxypent-1-en-4-yn-2-yl(triphenyl)phosphanium;osmium(2+);triphenylphosphane;dichloride
InChIInChI=1S/C23H19OP.2C18H15P.2ClH.Os/c1-3-23(24)19(2)25(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;/h1-2,4-18,23-24H;2*1-15H;2*1H;/q;;;;;+2/p-2
InChIKeyASUGHTNALPBOPD-UHFFFAOYSA-L
Canonical SMILES[CH-]=C(C(C#C)O)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.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-].[Cl-].[Os+2]
Isomeric SMILES[CH-]=C(C(C#C)O)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.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-].[Cl-].[Os+2]
Old Version Substance Information