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CID 604163

PubChem CID
604163
Structure
CID 604163_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
370.0 g/mol
Dates
  • Create:
    2005-03-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 604163.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

cyclopentane;iron;1,2,3,4,5,6,7,8-octahydronaphthalene-1,2,3,4,4a,5,6,7,8,8a-decaide

2.1.2 InChI

InChI=1S/C10H8.2C5H5.2Fe/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-4-5-3-1;;/h1-8H;2*1-5H;;/q-10;2*-5;;

2.1.3 InChIKey

PSRXRBVZWMCZFE-UHFFFAOYSA-N

2.1.4 SMILES

[CH-]1[CH-][CH-][CH-][CH-]1.[CH-]1[CH-][CH-][CH-][CH-]1.[CH-]1[CH-][CH-][C-]2[CH-][CH-][CH-][CH-][C-]2[CH-]1.[Fe].[Fe]

2.2 Molecular Formula

C20H18Fe2-20

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
370.0 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
20
Property Name
Rotatable Bond Count
Property Value
0
Property Name
Exact Mass
Property Value
370.010722 g/mol
Property Name
Monoisotopic Mass
Property Value
370.010722 g/mol
Property Name
Topological Polar Surface Area
Property Value
0 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
-20
Property Name
Complexity
Property Value
183
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
5
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS