cyclopenta-1,3-diene;dicyclohexyl-[(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron(2+)

C36H44FeP2 — CID 50898075

IUPACcyclopenta-1,3-diene;dicyclohexyl-[(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron(2+)
SMILESC[C@@H]([c-]1cccc1P(c1ccccc1)c1ccccc1)P(C1CCCCC1)C1CCCCC1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C31H39P2.C5H5.Fe/c1-25(32(26-15-6-2-7-16-26)27-17-8-3-9-18-27)30-23-14-24-31(30)33(28-19-10-4-11-20-28)29-21-12-5-13-22-29;1-2-4-5-3-1;/h4-5,10-14,19-27H,2-3,6-9,15-18H2,1H3;1-5H;/q2*-1;+2/t25-;;/m0../s1
InChIKeyREDWELITTWIEQG-WLOLSGMKSA-N
MW594.54 g/mol
LogP9.77
Rot. Bonds7

About cyclopenta-1,3-diene;dicyclohexyl-[(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron(2+)

cyclopenta-1,3-diene;dicyclohexyl-[(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron(2+) (PubChem CID 50898075) has the molecular formula C36H44FeP2 and a molecular weight of 594.54 g/mol. Its IUPAC name is cyclopenta-1,3-diene;dicyclohexyl-[(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;dicyclohexyl-[(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron(2+)
PubChem CID50898075
Molecular FormulaC36H44FeP2
Molecular Weight594.54 g/mol
Exact Mass594.23
IUPAC Namecyclopenta-1,3-diene;dicyclohexyl-[(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron(2+)
SMILESC[C@@H]([c-]1cccc1P(c1ccccc1)c1ccccc1)P(C1CCCCC1)C1CCCCC1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C31H39P2.C5H5.Fe/c1-25(32(26-15-6-2-7-16-26)27-17-8-3-9-18-27)30-23-14-24-31(30)33(28-19-10-4-11-20-28)29-21-12-5-13-22-29;1-2-4-5-3-1;/h4-5,10-14,19-27H,2-3,6-9,15-18H2,1H3;1-5H;/q2*-1;+2/t25-;;/m0../s1
InChIKeyREDWELITTWIEQG-WLOLSGMKSA-N
XLogP9.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.54
LogP ≤ 59.77
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 cyclopenta-1,3-diene;dicyclohexyl-[(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;dicyclohexyl-[(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron(2+) (CID 50898075) is cyclopenta-1,3-diene;dicyclohexyl-[(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;dicyclohexyl-[(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;dicyclohexyl-[(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron(2+) is C[C@@H]([c-]1cccc1P(c1ccccc1)c1ccccc1)P(C1CCCCC1)C1CCCCC1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;dicyclohexyl-[(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron(2+)?
The InChIKey is REDWELITTWIEQG-WLOLSGMKSA-N. The full InChI is InChI=1S/C31H39P2.C5H5.Fe/c1-25(32(26-15-6-2-7-16-26)27-17-8-3-9-18-27)30-23-14-24-31(30)33(28-19-10-4-11-20-28)29-21-12-5-13-22-29;1-2-4-5-3-1;/h4-5,10-14,19-27H,2-3,6-9,15-18H2,1H3;1-5H;/q2*-1;+2/t25-;;/m0../s1.
What are the key properties of cyclopenta-1,3-diene;dicyclohexyl-[(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron(2+)?
cyclopenta-1,3-diene;dicyclohexyl-[(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron(2+) has a molecular weight of 594.54 g/mol, XLogP of 9.77, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;dicyclohexyl-[(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron(2+) is sourced from PubChem (CID 50898075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).