cyclopenta-1,3-diene;1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-1-(2-diphenylphosphanylphenyl)-N,N-dimethylmethanamine;iron(2+)

C43H39FeNP2 — CID 75575836

About cyclopenta-1,3-diene;1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-1-(2-diphenylphosphanylphenyl)-N,N-dimethylmethanamine;iron(2+)

cyclopenta-1,3-diene;1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-1-(2-diphenylphosphanylphenyl)-N,N-dimethylmethanamine;iron(2+) (PubChem CID 75575836) has the molecular formula C43H39FeNP2 and a molecular weight of 687.59 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-1-(2-diphenylphosphanylphenyl)-N,N-dimethylmethanamine;iron(2+).

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-1-(2-diphenylphosphanylphenyl)-N,N-dimethylmethanamine;iron(2+)
• PubChem CID: 75575836
• Molecular Formula: C43H39FeNP2
• Molecular Weight: 687.59 g/mol
• Exact Mass: 687.19
• IUPAC Name: cyclopenta-1,3-diene;1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-1-(2-diphenylphosphanylphenyl)-N,N-dimethylmethanamine;iron(2+)
• SMILES: CN(C)C(c1ccccc1P(c1ccccc1)c1ccccc1)c1cc[cH-]c1P(c1ccccc1)c1ccccc1.[Fe+2].c1cc[cH-]c1
• InChI: InChI=1S/C38H34NP2.C5H5.Fe/c1-39(2)38(35-27-17-29-37(35)41(32-22-11-5-12-23-32)33-24-13-6-14-25-33)34-26-15-16-28-36(34)40(30-18-7-3-8-19-30)31-20-9-4-10-21-31;1-2-4-5-3-1;/h3-29,38H,1-2H3;1-5H;/q2*-1;+2
• InChIKey: XNPWYNHTNRHERG-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.59
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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'}

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-1-(2-diphenylphosphanylphenyl)-N,N-dimethylmethanamine;iron(2+)?

The IUPAC name of cyclopenta-1,3-diene;1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-1-(2-diphenylphosphanylphenyl)-N,N-dimethylmethanamine;iron(2+) (CID 75575836) is cyclopenta-1,3-diene;1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-1-(2-diphenylphosphanylphenyl)-N,N-dimethylmethanamine;iron(2+).

What is the SMILES notation for cyclopenta-1,3-diene;1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-1-(2-diphenylphosphanylphenyl)-N,N-dimethylmethanamine;iron(2+)?

The canonical SMILES for cyclopenta-1,3-diene;1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-1-(2-diphenylphosphanylphenyl)-N,N-dimethylmethanamine;iron(2+) is CN(C)C(c1ccccc1P(c1ccccc1)c1ccccc1)c1cc[cH-]c1P(c1ccccc1)c1ccccc1.[Fe+2].c1cc[cH-]c1.

What is the InChIKey of cyclopenta-1,3-diene;1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-1-(2-diphenylphosphanylphenyl)-N,N-dimethylmethanamine;iron(2+)?

The InChIKey is XNPWYNHTNRHERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34NP2.C5H5.Fe/c1-39(2)38(35-27-17-29-37(35)41(32-22-11-5-12-23-32)33-24-13-6-14-25-33)34-26-15-16-28-36(34)40(30-18-7-3-8-19-30)31-20-9-4-10-21-31;1-2-4-5-3-1;/h3-29,38H,1-2H3;1-5H;/q2*-1;+2.

What are the key properties of cyclopenta-1,3-diene;1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-1-(2-diphenylphosphanylphenyl)-N,N-dimethylmethanamine;iron(2+)?

cyclopenta-1,3-diene;1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-1-(2-diphenylphosphanylphenyl)-N,N-dimethylmethanamine;iron(2+) has a molecular weight of 687.59 g/mol, XLogP of 7.98, 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;1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-1-(2-diphenylphosphanylphenyl)-N,N-dimethylmethanamine;iron(2+) is sourced from PubChem (CID 75575836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).