cyclopenta-1,3-diene;2-[2-di(furan-1-ium-2-id-2-yl)phosphanyl-3-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-N,N-dimethylethanamine;iron(2+)

C34H33FeNO2P2 — CID 160983641

IUPACcyclopenta-1,3-diene;2-[2-di(furan-1-ium-2-id-2-yl)phosphanyl-3-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-N,N-dimethylethanamine;iron(2+)
SMILESCN(C)CCc1cc[c-](P(c2ccccc2)c2ccccc2)c1P([c-]1ccc[o+]1)[c-]1ccc[o+]1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C29H28NO2P2.C5H5.Fe/c1-30(2)20-19-23-17-18-26(29(23)34(27-15-9-21-31-27)28-16-10-22-32-28)33(24-11-5-3-6-12-24)25-13-7-4-8-14-25;1-2-4-5-3-1;/h3-18,21-22H,19-20H2,1-2H3;1-5H;/q2*-1;+2
InChIKeySZVIBXLIERGEJY-UHFFFAOYSA-N
MW605.44 g/mol
LogP5.61
Rot. Bonds9

About cyclopenta-1,3-diene;2-[2-di(furan-1-ium-2-id-2-yl)phosphanyl-3-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-N,N-dimethylethanamine;iron(2+)

cyclopenta-1,3-diene;2-[2-di(furan-1-ium-2-id-2-yl)phosphanyl-3-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-N,N-dimethylethanamine;iron(2+) (PubChem CID 160983641) has the molecular formula C34H33FeNO2P2 and a molecular weight of 605.44 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2-[2-di(furan-1-ium-2-id-2-yl)phosphanyl-3-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-N,N-dimethylethanamine;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;2-[2-di(furan-1-ium-2-id-2-yl)phosphanyl-3-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-N,N-dimethylethanamine;iron(2+)
PubChem CID160983641
Molecular FormulaC34H33FeNO2P2
Molecular Weight605.44 g/mol
Exact Mass605.13
IUPAC Namecyclopenta-1,3-diene;2-[2-di(furan-1-ium-2-id-2-yl)phosphanyl-3-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-N,N-dimethylethanamine;iron(2+)
SMILESCN(C)CCc1cc[c-](P(c2ccccc2)c2ccccc2)c1P([c-]1ccc[o+]1)[c-]1ccc[o+]1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C29H28NO2P2.C5H5.Fe/c1-30(2)20-19-23-17-18-26(29(23)34(27-15-9-21-31-27)28-16-10-22-32-28)33(24-11-5-3-6-12-24)25-13-7-4-8-14-25;1-2-4-5-3-1;/h3-18,21-22H,19-20H2,1-2H3;1-5H;/q2*-1;+2
InChIKeySZVIBXLIERGEJY-UHFFFAOYSA-N
XLogP5.61
TPSA25.84 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.44
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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;2-[2-di(furan-1-ium-2-id-2-yl)phosphanyl-3-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-N,N-dimethylethanamine;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;2-[2-di(furan-1-ium-2-id-2-yl)phosphanyl-3-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-N,N-dimethylethanamine;iron(2+) (CID 160983641) is cyclopenta-1,3-diene;2-[2-di(furan-1-ium-2-id-2-yl)phosphanyl-3-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-N,N-dimethylethanamine;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;2-[2-di(furan-1-ium-2-id-2-yl)phosphanyl-3-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-N,N-dimethylethanamine;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;2-[2-di(furan-1-ium-2-id-2-yl)phosphanyl-3-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-N,N-dimethylethanamine;iron(2+) is CN(C)CCc1cc[c-](P(c2ccccc2)c2ccccc2)c1P([c-]1ccc[o+]1)[c-]1ccc[o+]1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;2-[2-di(furan-1-ium-2-id-2-yl)phosphanyl-3-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-N,N-dimethylethanamine;iron(2+)?
The InChIKey is SZVIBXLIERGEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28NO2P2.C5H5.Fe/c1-30(2)20-19-23-17-18-26(29(23)34(27-15-9-21-31-27)28-16-10-22-32-28)33(24-11-5-3-6-12-24)25-13-7-4-8-14-25;1-2-4-5-3-1;/h3-18,21-22H,19-20H2,1-2H3;1-5H;/q2*-1;+2.
What are the key properties of cyclopenta-1,3-diene;2-[2-di(furan-1-ium-2-id-2-yl)phosphanyl-3-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-N,N-dimethylethanamine;iron(2+)?
cyclopenta-1,3-diene;2-[2-di(furan-1-ium-2-id-2-yl)phosphanyl-3-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-N,N-dimethylethanamine;iron(2+) has a molecular weight of 605.44 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;2-[2-di(furan-1-ium-2-id-2-yl)phosphanyl-3-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-N,N-dimethylethanamine;iron(2+) is sourced from PubChem (CID 160983641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).