bis(cyclopenta-1,3-diene);fluorophosphonic acid;iron(2+)

C10H22F6FeO18P6 — CID 173086124

IUPACbis(cyclopenta-1,3-diene);fluorophosphonic acid;iron(2+)
SMILESO=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Fe+2]
InChIInChI=1S/2C5H5.6FH2O3P.Fe/c2*1-2-4-5-3-1;6*1-5(2,3)4;/h2*1-3H,4H2;6*(H2,2,3,4);/q2*-1;;;;;;;+2
InChIKeyKKHKUGKTUONUDG-UHFFFAOYSA-N
MW785.95 g/mol
LogP2.90
Rot. Bonds

About bis(cyclopenta-1,3-diene);fluorophosphonic acid;iron(2+)

bis(cyclopenta-1,3-diene);fluorophosphonic acid;iron(2+) (PubChem CID 173086124) has the molecular formula C10H22F6FeO18P6 and a molecular weight of 785.95 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);fluorophosphonic acid;iron(2+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);fluorophosphonic acid;iron(2+)
PubChem CID173086124
Molecular FormulaC10H22F6FeO18P6
Molecular Weight785.95 g/mol
Exact Mass785.85
IUPAC Namebis(cyclopenta-1,3-diene);fluorophosphonic acid;iron(2+)
SMILESO=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Fe+2]
InChIInChI=1S/2C5H5.6FH2O3P.Fe/c2*1-2-4-5-3-1;6*1-5(2,3)4;/h2*1-3H,4H2;6*(H2,2,3,4);/q2*-1;;;;;;;+2
InChIKeyKKHKUGKTUONUDG-UHFFFAOYSA-N
XLogP2.90
TPSA345.18 Ų
H-Bond Donors12
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.95
LogP ≤ 52.90
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(cyclopenta-1,3-diene);iron(2+);methanol
CID 175123773
bis(cyclopenta-1,3-diene);vanadium(2+)
CID 73455747
cyclopenta-1,3-diene;zirconium(4+)
CID 22421333
tris(cyclopenta-1,3-diene);gold(3+)
CID 174872260
strontium bis(cyclopenta-1,3-diene)
CID 14513562
cyclopenta-1,3-diene;formaldehyde;iron
CID 87235438
chromium;cyclopenta-1,3-diene;formaldehyde
CID 88762520
cyclopenta-1,3-diene;formaldehyde;tungsten
CID 88762361
carbanide;bis(cyclopenta-1,3-diene);molybdenum(4+)
CID 175390139
bis(cyclopenta-1,3-diene);rhodium(2+);chloride
CID 18934400
cyclopenta-1,3-diene;zirconium;trihydrofluoride
CID 173031456
tris(cyclopenta-1,3-diene);tris(zirconium(2+));trichloride
CID 22239884

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);fluorophosphonic acid;iron(2+)?
The IUPAC name of bis(cyclopenta-1,3-diene);fluorophosphonic acid;iron(2+) (CID 173086124) is bis(cyclopenta-1,3-diene);fluorophosphonic acid;iron(2+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);fluorophosphonic acid;iron(2+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);fluorophosphonic acid;iron(2+) is O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Fe+2].
What is the InChIKey of bis(cyclopenta-1,3-diene);fluorophosphonic acid;iron(2+)?
The InChIKey is KKHKUGKTUONUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5.6FH2O3P.Fe/c2*1-2-4-5-3-1;6*1-5(2,3)4;/h2*1-3H,4H2;6*(H2,2,3,4);/q2*-1;;;;;;;+2.
What are the key properties of bis(cyclopenta-1,3-diene);fluorophosphonic acid;iron(2+)?
bis(cyclopenta-1,3-diene);fluorophosphonic acid;iron(2+) has a molecular weight of 785.95 g/mol, XLogP of 2.90, 0 rotatable bonds, 12 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);fluorophosphonic acid;iron(2+) is sourced from PubChem (CID 173086124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).