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CID 600745

PubChem CID
600745
Structure
CID 600745_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
298.2 g/mol
Dates
  • Create:
    2005-03-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 600745.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

iron;1,3,5-trimethylcyclohexane;1,3,5-trimethylcyclohexane

2.1.2 InChI

InChI=1S/C9H14.C9H12.Fe/c2*1-7-4-8(2)6-9(3)5-7;/h4-5,8H,6H2,1-3H3;4-6H,1-3H3;/q-4;-6;

2.1.3 InChIKey

YRRYSOSBSSDDDS-UHFFFAOYSA-N

2.1.4 SMILES

CC1C[C-]([CH-][C-]([CH-]1)C)C.C[C-]1[CH-][C-]([CH-][C-]([CH-]1)C)C.[Fe]

2.2 Molecular Formula

C18H26Fe-10

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
298.2 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Property Name
Rotatable Bond Count
Property Value
0
Property Name
Exact Mass
Property Value
298.138386 g/mol
Property Name
Monoisotopic Mass
Property Value
298.138386 g/mol
Property Name
Topological Polar Surface Area
Property Value
0 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
-10
Property Name
Complexity
Property Value
195
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
1
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
3
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS