cyclopentane;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron

C26H28FeNP-6 — CID 87188491

IUPACcyclopentane;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron
SMILESC[C@@H]([c-]1cccc1P(c1ccccc1)c1ccccc1)N(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C21H23NP.C5H5.Fe/c1-17(22(2)3)20-15-10-16-21(20)23(18-11-6-4-7-12-18)19-13-8-5-9-14-19;1-2-4-5-3-1;/h4-17H,1-3H3;1-5H;/q-1;-5;/t17-;;/m0../s1
InChIKeyQDRUELQDNQKNEW-RMRYJAPISA-N
MW441.34 g/mol
LogP5.19
Rot. Bonds5

About cyclopentane;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron

cyclopentane;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron (PubChem CID 87188491) has the molecular formula C26H28FeNP-6 and a molecular weight of 441.34 g/mol. Its IUPAC name is cyclopentane;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron.

Molecular Properties

Compound Namecyclopentane;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron
PubChem CID87188491
Molecular FormulaC26H28FeNP-6
Molecular Weight441.34 g/mol
Exact Mass441.13
IUPAC Namecyclopentane;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron
SMILESC[C@@H]([c-]1cccc1P(c1ccccc1)c1ccccc1)N(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C21H23NP.C5H5.Fe/c1-17(22(2)3)20-15-10-16-21(20)23(18-11-6-4-7-12-18)19-13-8-5-9-14-19;1-2-4-5-3-1;/h4-17H,1-3H3;1-5H;/q-1;-5;/t17-;;/m0../s1
InChIKeyQDRUELQDNQKNEW-RMRYJAPISA-N
XLogP5.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.34
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

Analyze cyclopentane;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclopentane;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron?
The IUPAC name of cyclopentane;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron (CID 87188491) is cyclopentane;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron.
What is the SMILES notation for cyclopentane;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron?
The canonical SMILES for cyclopentane;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron is C[C@@H]([c-]1cccc1P(c1ccccc1)c1ccccc1)N(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of cyclopentane;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron?
The InChIKey is QDRUELQDNQKNEW-RMRYJAPISA-N. The full InChI is InChI=1S/C21H23NP.C5H5.Fe/c1-17(22(2)3)20-15-10-16-21(20)23(18-11-6-4-7-12-18)19-13-8-5-9-14-19;1-2-4-5-3-1;/h4-17H,1-3H3;1-5H;/q-1;-5;/t17-;;/m0../s1.
What are the key properties of cyclopentane;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron?
cyclopentane;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron has a molecular weight of 441.34 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron is sourced from PubChem (CID 87188491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).