1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C9H13.C5H5.Fe/c1-2-3-6-9-7-4-5-8-9;1-2-4-5-3-1;/h4-5,7-8H,2-3,6H2,1H3;1-5H;

2.1.2 InChI Key

JHROYCKFRINACS-UHFFFAOYSA-N

2.1.3 Canonical SMILES

CCCC[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Akos025310900

2.3 Create Date

2007-07-12

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₈Fe
Molecular Weight	242.14 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	3
Exact Mass	242.075786 g/mol
Monoisotopic Mass	242.075786 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	72
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

R327