cyclopentane;ditert-butyl-[(2-tert-butylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron

C23H37FeP-6 — CID 87567100

IUPACcyclopentane;ditert-butyl-[(2-tert-butylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron
SMILESCC(C)(C)c1ccc[c-]1CP(C(C)(C)C)C(C)(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C18H32P.C5H5.Fe/c1-16(2,3)15-12-10-11-14(15)13-19(17(4,5)6)18(7,8)9;1-2-4-5-3-1;/h10-12H,13H2,1-9H3;1-5H;/q-1;-5;
InChIKeySREDFVLEOOFZNR-UHFFFAOYSA-N
MW400.37 g/mol
LogP7.68
Rot. Bonds2

About cyclopentane;ditert-butyl-[(2-tert-butylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron

cyclopentane;ditert-butyl-[(2-tert-butylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron (PubChem CID 87567100) has the molecular formula C23H37FeP-6 and a molecular weight of 400.37 g/mol. Its IUPAC name is cyclopentane;ditert-butyl-[(2-tert-butylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron.

Molecular Properties

Compound Namecyclopentane;ditert-butyl-[(2-tert-butylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron
PubChem CID87567100
Molecular FormulaC23H37FeP-6
Molecular Weight400.37 g/mol
Exact Mass400.20
IUPAC Namecyclopentane;ditert-butyl-[(2-tert-butylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron
SMILESCC(C)(C)c1ccc[c-]1CP(C(C)(C)C)C(C)(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C18H32P.C5H5.Fe/c1-16(2,3)15-12-10-11-14(15)13-19(17(4,5)6)18(7,8)9;1-2-4-5-3-1;/h10-12H,13H2,1-9H3;1-5H;/q-1;-5;
InChIKeySREDFVLEOOFZNR-UHFFFAOYSA-N
XLogP7.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.37
LogP ≤ 57.68
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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Related Compounds

cyclopentane;ditert-butyl-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron
CID 175050739
magnesium bis(5-butyl-1-tert-butylcyclopenta-1,3-diene)
CID 169222856
[5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron
CID 87241709
1,5-ditert-butylcyclopenta-1,3-diene;manganese
CID 154410270
[1-tert-butyl-2,2-dimethyl-1-[5-(2,2,4,4-tetramethyl-3-phosphanylpentan-3-yl)cyclopenta-1,3-dien-1-yl]propyl]phosphane;cyclopentane;iron
CID 174740480
cyclopentane;ditert-butyl-(2-phenylcyclopenta-2,4-dien-1-yl)phosphane;iron
CID 174647542
cyclopentane;ditert-butyl-[2-(diphenylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]phosphane;iron
CID 87228497
cyclopentane;1,5-diethylcyclopenta-1,3-diene;manganese
CID 175107050
1-[2-(aminomethyl)cyclopenta-2,4-dien-1-yl]-N,N-dimethylmethanamine;cyclopentane;iron
CID 89496918
1-cyclopenta-2,4-dien-1-yl-1-diphenylphosphanylethanamine;cyclopentane;iron
CID 174218525
[1-(2-tert-butylcyclopenta-2,4-dien-1-yl)-2,2-dimethyl-1-phenylpropyl]benzene;titanium(4+);trichloride
CID 159938385
cyclopentane;1,5-dibutylcyclopenta-1,3-diene;iron
CID 173322079

Frequently Asked Questions

What is the IUPAC name of cyclopentane;ditert-butyl-[(2-tert-butylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron?
The IUPAC name of cyclopentane;ditert-butyl-[(2-tert-butylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron (CID 87567100) is cyclopentane;ditert-butyl-[(2-tert-butylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron.
What is the SMILES notation for cyclopentane;ditert-butyl-[(2-tert-butylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron?
The canonical SMILES for cyclopentane;ditert-butyl-[(2-tert-butylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron is CC(C)(C)c1ccc[c-]1CP(C(C)(C)C)C(C)(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of cyclopentane;ditert-butyl-[(2-tert-butylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron?
The InChIKey is SREDFVLEOOFZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32P.C5H5.Fe/c1-16(2,3)15-12-10-11-14(15)13-19(17(4,5)6)18(7,8)9;1-2-4-5-3-1;/h10-12H,13H2,1-9H3;1-5H;/q-1;-5;.
What are the key properties of cyclopentane;ditert-butyl-[(2-tert-butylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron?
cyclopentane;ditert-butyl-[(2-tert-butylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron has a molecular weight of 400.37 g/mol, XLogP of 7.68, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;ditert-butyl-[(2-tert-butylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron is sourced from PubChem (CID 87567100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).