bis[3,5-bis(trifluoromethyl)phenyl]-[(1S)-1-[2-(2-diphenylphosphanylphenyl)cyclopenta-2,4-dien-1-yl]ethyl]phosphane;cyclopenta-1,3-diene;iron(2+)

C46H32F12FeP2 — CID 71310302

IUPACbis[3,5-bis(trifluoromethyl)phenyl]-[(1S)-1-[2-(2-diphenylphosphanylphenyl)cyclopenta-2,4-dien-1-yl]ethyl]phosphane;cyclopenta-1,3-diene;iron(2+)
SMILESC[C@@H]([c-]1cccc1-c1ccccc1P(c1ccccc1)c1ccccc1)P(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C41H27F12P2.C5H5.Fe/c1-25(34-16-10-17-35(34)36-15-8-9-18-37(36)55(30-11-4-2-5-12-30)31-13-6-3-7-14-31)54(32-21-26(38(42,43)44)19-27(22-32)39(45,46)47)33-23-28(40(48,49)50)20-29(24-33)41(51,52)53;1-2-4-5-3-1;/h2-25H,1H3;1-5H;/q2*-1;+2/t25-;;/m0../s1
InChIKeyFEDNCBFOAIDORO-WLOLSGMKSA-N
MW930.53 g/mol
LogP13.50
Rot. Bonds8

About bis[3,5-bis(trifluoromethyl)phenyl]-[(1S)-1-[2-(2-diphenylphosphanylphenyl)cyclopenta-2,4-dien-1-yl]ethyl]phosphane;cyclopenta-1,3-diene;iron(2+)

bis[3,5-bis(trifluoromethyl)phenyl]-[(1S)-1-[2-(2-diphenylphosphanylphenyl)cyclopenta-2,4-dien-1-yl]ethyl]phosphane;cyclopenta-1,3-diene;iron(2+) (PubChem CID 71310302) has the molecular formula C46H32F12FeP2 and a molecular weight of 930.53 g/mol. Its IUPAC name is bis[3,5-bis(trifluoromethyl)phenyl]-[(1S)-1-[2-(2-diphenylphosphanylphenyl)cyclopenta-2,4-dien-1-yl]ethyl]phosphane;cyclopenta-1,3-diene;iron(2+).

Molecular Properties

Compound Namebis[3,5-bis(trifluoromethyl)phenyl]-[(1S)-1-[2-(2-diphenylphosphanylphenyl)cyclopenta-2,4-dien-1-yl]ethyl]phosphane;cyclopenta-1,3-diene;iron(2+)
PubChem CID71310302
Molecular FormulaC46H32F12FeP2
Molecular Weight930.53 g/mol
Exact Mass930.11
IUPAC Namebis[3,5-bis(trifluoromethyl)phenyl]-[(1S)-1-[2-(2-diphenylphosphanylphenyl)cyclopenta-2,4-dien-1-yl]ethyl]phosphane;cyclopenta-1,3-diene;iron(2+)
SMILESC[C@@H]([c-]1cccc1-c1ccccc1P(c1ccccc1)c1ccccc1)P(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C41H27F12P2.C5H5.Fe/c1-25(34-16-10-17-35(34)36-15-8-9-18-37(36)55(30-11-4-2-5-12-30)31-13-6-3-7-14-31)54(32-21-26(38(42,43)44)19-27(22-32)39(45,46)47)33-23-28(40(48,49)50)20-29(24-33)41(51,52)53;1-2-4-5-3-1;/h2-25H,1H3;1-5H;/q2*-1;+2/t25-;;/m0../s1
InChIKeyFEDNCBFOAIDORO-WLOLSGMKSA-N
XLogP13.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.53
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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Frequently Asked Questions

What is the IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]-[(1S)-1-[2-(2-diphenylphosphanylphenyl)cyclopenta-2,4-dien-1-yl]ethyl]phosphane;cyclopenta-1,3-diene;iron(2+)?
The IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]-[(1S)-1-[2-(2-diphenylphosphanylphenyl)cyclopenta-2,4-dien-1-yl]ethyl]phosphane;cyclopenta-1,3-diene;iron(2+) (CID 71310302) is bis[3,5-bis(trifluoromethyl)phenyl]-[(1S)-1-[2-(2-diphenylphosphanylphenyl)cyclopenta-2,4-dien-1-yl]ethyl]phosphane;cyclopenta-1,3-diene;iron(2+).
What is the SMILES notation for bis[3,5-bis(trifluoromethyl)phenyl]-[(1S)-1-[2-(2-diphenylphosphanylphenyl)cyclopenta-2,4-dien-1-yl]ethyl]phosphane;cyclopenta-1,3-diene;iron(2+)?
The canonical SMILES for bis[3,5-bis(trifluoromethyl)phenyl]-[(1S)-1-[2-(2-diphenylphosphanylphenyl)cyclopenta-2,4-dien-1-yl]ethyl]phosphane;cyclopenta-1,3-diene;iron(2+) is C[C@@H]([c-]1cccc1-c1ccccc1P(c1ccccc1)c1ccccc1)P(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of bis[3,5-bis(trifluoromethyl)phenyl]-[(1S)-1-[2-(2-diphenylphosphanylphenyl)cyclopenta-2,4-dien-1-yl]ethyl]phosphane;cyclopenta-1,3-diene;iron(2+)?
The InChIKey is FEDNCBFOAIDORO-WLOLSGMKSA-N. The full InChI is InChI=1S/C41H27F12P2.C5H5.Fe/c1-25(34-16-10-17-35(34)36-15-8-9-18-37(36)55(30-11-4-2-5-12-30)31-13-6-3-7-14-31)54(32-21-26(38(42,43)44)19-27(22-32)39(45,46)47)33-23-28(40(48,49)50)20-29(24-33)41(51,52)53;1-2-4-5-3-1;/h2-25H,1H3;1-5H;/q2*-1;+2/t25-;;/m0../s1.
What are the key properties of bis[3,5-bis(trifluoromethyl)phenyl]-[(1S)-1-[2-(2-diphenylphosphanylphenyl)cyclopenta-2,4-dien-1-yl]ethyl]phosphane;cyclopenta-1,3-diene;iron(2+)?
bis[3,5-bis(trifluoromethyl)phenyl]-[(1S)-1-[2-(2-diphenylphosphanylphenyl)cyclopenta-2,4-dien-1-yl]ethyl]phosphane;cyclopenta-1,3-diene;iron(2+) has a molecular weight of 930.53 g/mol, XLogP of 13.50, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3,5-bis(trifluoromethyl)phenyl]-[(1S)-1-[2-(2-diphenylphosphanylphenyl)cyclopenta-2,4-dien-1-yl]ethyl]phosphane;cyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 71310302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).