About tert-butylcyclopentane;ditert-butyl-[[2-(ditert-butylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl]phosphane;iron
tert-butylcyclopentane;ditert-butyl-[[2-(ditert-butylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl]phosphane;iron (PubChem CID 87496407) has the molecular formula C32H56FeP2-6
and a molecular weight of 558.59 g/mol. Its IUPAC name is tert-butylcyclopentane;ditert-butyl-[[2-(ditert-butylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl]phosphane;iron.
Molecular Properties
| Compound Name | tert-butylcyclopentane;ditert-butyl-[[2-(ditert-butylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl]phosphane;iron |
|---|
| PubChem CID | 87496407 |
|---|
| Molecular Formula | C32H56FeP2-6 |
|---|
| Molecular Weight | 558.59 g/mol |
|---|
| Exact Mass | 558.32 |
|---|
| IUPAC Name | tert-butylcyclopentane;ditert-butyl-[[2-(ditert-butylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl]phosphane;iron |
|---|
| SMILES | CC(C)(C)P(Cc1ccc[c-]1CP(C(C)(C)C)C(C)(C)C)C(C)(C)C.CC(C)(C)[c-]1[cH-][cH-][cH-][cH-]1.[Fe] |
|---|
| InChI | InChI=1S/C23H43P2.C9H13.Fe/c1-20(2,3)24(21(4,5)6)16-18-14-13-15-19(18)17-25(22(7,8)9)23(10,11)12;1-9(2,3)8-6-4-5-7-8;/h13-15H,16-17H2,1-12H3;4-7H,1-3H3;/q-1;-5; |
|---|
| InChIKey | RNGZICJTLCIZAG-UHFFFAOYSA-N |
|---|
| XLogP | 11.26 |
|---|
| TPSA | 0.00 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 558.59 |
| LogP ≤ 5 | 11.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
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 tert-butylcyclopentane;ditert-butyl-[[2-(ditert-butylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl]phosphane;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 tert-butylcyclopentane;ditert-butyl-[[2-(ditert-butylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl]phosphane;iron?
The IUPAC name of tert-butylcyclopentane;ditert-butyl-[[2-(ditert-butylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl]phosphane;iron (CID 87496407) is tert-butylcyclopentane;ditert-butyl-[[2-(ditert-butylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl]phosphane;iron.
What is the SMILES notation for tert-butylcyclopentane;ditert-butyl-[[2-(ditert-butylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl]phosphane;iron?
The canonical SMILES for tert-butylcyclopentane;ditert-butyl-[[2-(ditert-butylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl]phosphane;iron is CC(C)(C)P(Cc1ccc[c-]1CP(C(C)(C)C)C(C)(C)C)C(C)(C)C.CC(C)(C)[c-]1[cH-][cH-][cH-][cH-]1.[Fe].
What is the InChIKey of tert-butylcyclopentane;ditert-butyl-[[2-(ditert-butylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl]phosphane;iron?
The InChIKey is RNGZICJTLCIZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43P2.C9H13.Fe/c1-20(2,3)24(21(4,5)6)16-18-14-13-15-19(18)17-25(22(7,8)9)23(10,11)12;1-9(2,3)8-6-4-5-7-8;/h13-15H,16-17H2,1-12H3;4-7H,1-3H3;/q-1;-5;.
What are the key properties of tert-butylcyclopentane;ditert-butyl-[[2-(ditert-butylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl]phosphane;iron?
tert-butylcyclopentane;ditert-butyl-[[2-(ditert-butylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl]phosphane;iron has a molecular weight of 558.59 g/mol, XLogP of 11.26, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylcyclopentane;ditert-butyl-[[2-(ditert-butylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl]phosphane;iron is sourced from PubChem (CID 87496407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).