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Iron(2+) 1-[(1S)-1-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}ethyl]-2-{2-[bis(4-methoxy-3,5-dimethylphenyl)phosphanyl]phenyl}cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide (1/1/1)

PubChem CID
71310507
Structure
Iron(2+) 1-[(1S)-1-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}ethyl]-2-{2-[bis(4-methoxy-3,5-dimethylphenyl)phosphanyl]phenyl}cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide (1/1/1)_small.png
Molecular Formula
Synonyms
  • DTXSID00746214
  • 849925-20-8
  • Iron(2+) 1-[(1S)-1-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}ethyl]-2-{2-[bis(4-methoxy-3,5-dimethylphenyl)phosphanyl]phenyl}cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide (1/1/1)
Molecular Weight
1046.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
  • Create:
    2013-05-17
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Iron(2+) 1-[(1S)-1-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}ethyl]-2-{2-[bis(4-methoxy-3,5-dimethylphenyl)phosphanyl]phenyl}cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide (1/1/1).png

1.2 3D Status

Conformer generation is disallowed since too many atoms, MMFF94s unsupported element, mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-[5-[(1S)-1-bis[3,5-bis(trifluoromethyl)phenyl]phosphanylethyl]cyclopenta-1,3-dien-1-yl]phenyl]-bis(4-methoxy-3,5-dimethylphenyl)phosphane;cyclopenta-1,3-diene;iron(2+)
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C47H39F12O2P2.C5H5.Fe/c1-25-15-34(16-26(2)42(25)60-6)63(35-17-27(3)43(61-7)28(4)18-35)41-14-9-8-11-40(41)39-13-10-12-38(39)29(5)62(36-21-30(44(48,49)50)19-31(22-36)45(51,52)53)37-23-32(46(54,55)56)20-33(24-37)47(57,58)59;1-2-4-5-3-1;/h8-24,29H,1-7H3;1-5H;/q2*-1;+2/t29-;;/m0../s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

SFEINFLBDYXNGU-UJXPALLWSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC1=CC(=CC(=C1OC)C)P(C2=CC=CC=C2C3=CC=C[C-]3[C@H](C)P(C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)C6=CC(=C(C(=C6)C)OC)C.[CH-]1C=CC=C1.[Fe+2]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C52H44F12FeO2P2
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

849925-20-8

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
1046.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
16
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
1046.197428 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1046.197428 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
18.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
69
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1320
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2012.11.26)

5 Classification

5.1 PFAS and Fluorinated Organic Compounds in PubChem

6 Information Sources

  1. EPA DSSTox
    Iron(2+) 1-[(1S)-1-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}ethyl]-2-{2-[bis(4-methoxy-3,5-dimethylphenyl)phosphanyl]phenyl}cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide (1/1/1)
    https://comptox.epa.gov/dashboard/DTXSID00746214
  2. Wikidata
    Iron(2+) 1-[(1S)-1-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}ethyl]-2-{2-[bis(4-methoxy-3,5-dimethylphenyl)phosphanyl]phenyl}cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide (1/1/1)
    https://www.wikidata.org/wiki/Q82694643
  3. PubChem
CONTENTS