cyclopentane;ditert-butyl-[2-(diphenylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]phosphane;iron

C31H38FeP2-6 — CID 87228497

IUPACcyclopentane;ditert-butyl-[2-(diphenylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]phosphane;iron
SMILESCC(C)(C)P([c-]1cccc1CP(c1ccccc1)c1ccccc1)C(C)(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C26H33P2.C5H5.Fe/c1-25(2,3)28(26(4,5)6)24-19-13-14-21(24)20-27(22-15-9-7-10-16-22)23-17-11-8-12-18-23;1-2-4-5-3-1;/h7-19H,20H2,1-6H3;1-5H;/q-1;-5;
InChIKeyXKNVAJMYOSTMCH-UHFFFAOYSA-N
MW528.44 g/mol
LogP8.15
Rot. Bonds5

About cyclopentane;ditert-butyl-[2-(diphenylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]phosphane;iron

cyclopentane;ditert-butyl-[2-(diphenylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]phosphane;iron (PubChem CID 87228497) has the molecular formula C31H38FeP2-6 and a molecular weight of 528.44 g/mol. Its IUPAC name is cyclopentane;ditert-butyl-[2-(diphenylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]phosphane;iron.

Molecular Properties

Compound Namecyclopentane;ditert-butyl-[2-(diphenylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]phosphane;iron
PubChem CID87228497
Molecular FormulaC31H38FeP2-6
Molecular Weight528.44 g/mol
Exact Mass528.18
IUPAC Namecyclopentane;ditert-butyl-[2-(diphenylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]phosphane;iron
SMILESCC(C)(C)P([c-]1cccc1CP(c1ccccc1)c1ccccc1)C(C)(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C26H33P2.C5H5.Fe/c1-25(2,3)28(26(4,5)6)24-19-13-14-21(24)20-27(22-15-9-7-10-16-22)23-17-11-8-12-18-23;1-2-4-5-3-1;/h7-19H,20H2,1-6H3;1-5H;/q-1;-5;
InChIKeyXKNVAJMYOSTMCH-UHFFFAOYSA-N
XLogP8.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.44
LogP ≤ 58.15
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-(2-phenylcyclopenta-2,4-dien-1-yl)phosphane;iron
CID 174647542
ditert-butyl-[[2-(diphenylphosphanylmethyl)phenyl]methyl]phosphane
CID 87241692
(3-diphenylphosphanyl-2,2-dimethylpropyl)-diphenylphosphane;methane
CID 159058846
[2,2-bis(diphenylphosphanylmethyl)-3,3-dimethylbutyl]-diphenylphosphane
CID 59318614
[5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron
CID 87241709
1-cyclopenta-2,4-dien-1-yl-1-diphenylphosphanylethanamine;cyclopentane;iron
CID 174218525
cyclopentane;ditert-butyl-[1-[2-[methyl(phenyl)phosphanyl]cyclopenta-2,4-dien-1-yl]ethyl]phosphane;iron
CID 87295938
cyclopentane;(5-ethylcyclopenta-1,3-dien-1-yl)-diphenylphosphane;iron
CID 88769962
[2-(diphenylphosphanylmethyl)-2-ethylbutyl]-diphenylphosphane
CID 22052782
cyclopenta-2,4-dien-1-yl-phenyl-propan-2-ylphosphane;cyclopentane;iron
CID 174302734
[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;N-[(1R)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]-2,2-dimethylpropan-1-amine;iron
CID 87708681

Frequently Asked Questions

What is the IUPAC name of cyclopentane;ditert-butyl-[2-(diphenylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]phosphane;iron?
The IUPAC name of cyclopentane;ditert-butyl-[2-(diphenylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]phosphane;iron (CID 87228497) is cyclopentane;ditert-butyl-[2-(diphenylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]phosphane;iron.
What is the SMILES notation for cyclopentane;ditert-butyl-[2-(diphenylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]phosphane;iron?
The canonical SMILES for cyclopentane;ditert-butyl-[2-(diphenylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]phosphane;iron is CC(C)(C)P([c-]1cccc1CP(c1ccccc1)c1ccccc1)C(C)(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of cyclopentane;ditert-butyl-[2-(diphenylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]phosphane;iron?
The InChIKey is XKNVAJMYOSTMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33P2.C5H5.Fe/c1-25(2,3)28(26(4,5)6)24-19-13-14-21(24)20-27(22-15-9-7-10-16-22)23-17-11-8-12-18-23;1-2-4-5-3-1;/h7-19H,20H2,1-6H3;1-5H;/q-1;-5;.
What are the key properties of cyclopentane;ditert-butyl-[2-(diphenylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]phosphane;iron?
cyclopentane;ditert-butyl-[2-(diphenylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]phosphane;iron has a molecular weight of 528.44 g/mol, XLogP of 8.15, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;ditert-butyl-[2-(diphenylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]phosphane;iron is sourced from PubChem (CID 87228497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).