cyclopentane;ditert-butyl-[1-[2-[methyl(phenyl)phosphanyl]cyclopenta-2,4-dien-1-yl]ethyl]phosphane;iron

C27H38FeP2-6 — CID 87295938

IUPACcyclopentane;ditert-butyl-[1-[2-[methyl(phenyl)phosphanyl]cyclopenta-2,4-dien-1-yl]ethyl]phosphane;iron
SMILESCC([c-]1cccc1P(C)c1ccccc1)P(C(C)(C)C)C(C)(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C22H33P2.C5H5.Fe/c1-17(24(21(2,3)4)22(5,6)7)19-15-12-16-20(19)23(8)18-13-10-9-11-14-18;1-2-4-5-3-1;/h9-17H,1-8H3;1-5H;/q-1;-5;
InChIKeyMISZGMNOZYRIBL-UHFFFAOYSA-N
MW480.39 g/mol
LogP8.01
Rot. Bonds4

About cyclopentane;ditert-butyl-[1-[2-[methyl(phenyl)phosphanyl]cyclopenta-2,4-dien-1-yl]ethyl]phosphane;iron

cyclopentane;ditert-butyl-[1-[2-[methyl(phenyl)phosphanyl]cyclopenta-2,4-dien-1-yl]ethyl]phosphane;iron (PubChem CID 87295938) has the molecular formula C27H38FeP2-6 and a molecular weight of 480.39 g/mol. Its IUPAC name is cyclopentane;ditert-butyl-[1-[2-[methyl(phenyl)phosphanyl]cyclopenta-2,4-dien-1-yl]ethyl]phosphane;iron.

Molecular Properties

Compound Namecyclopentane;ditert-butyl-[1-[2-[methyl(phenyl)phosphanyl]cyclopenta-2,4-dien-1-yl]ethyl]phosphane;iron
PubChem CID87295938
Molecular FormulaC27H38FeP2-6
Molecular Weight480.39 g/mol
Exact Mass480.18
IUPAC Namecyclopentane;ditert-butyl-[1-[2-[methyl(phenyl)phosphanyl]cyclopenta-2,4-dien-1-yl]ethyl]phosphane;iron
SMILESCC([c-]1cccc1P(C)c1ccccc1)P(C(C)(C)C)C(C)(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C22H33P2.C5H5.Fe/c1-17(24(21(2,3)4)22(5,6)7)19-15-12-16-20(19)23(8)18-13-10-9-11-14-18;1-2-4-5-3-1;/h9-17H,1-8H3;1-5H;/q-1;-5;
InChIKeyMISZGMNOZYRIBL-UHFFFAOYSA-N
XLogP8.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.39
LogP ≤ 58.01
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-[(1R)-1-(2-dicyclohexylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron
CID 87088713
cyclopentane;N-[(1R)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]-2,2-dimethylpropan-1-amine;iron
CID 87708681
cyclopentane;dicyclohexyl-[1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron
CID 87113937
1-cyclopenta-2,4-dien-1-ylethyl(diphenyl)phosphane;cyclopentane;iron
CID 87995622
cyclopentane;(1R)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-ethylethanamine;iron
CID 87948416
(1R)-N-benzyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethanamine;cyclopentane;iron
CID 87708507
cyclopentane;(1R)-N-diphenylphosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-[(1R)-1-phenylethyl]ethanamine;iron
CID 87708660
cyclopentane;(5-ethylcyclopenta-1,3-dien-1-yl)-diphenylphosphane;iron
CID 88769962
cyclopentane;2-diphenylphosphanyl-N,N-dimethylcyclopenta-2,4-dien-1-amine;iron
CID 87353736
cyclopenta-2,4-dien-1-yl-phenyl-propan-2-ylphosphane;cyclopentane;iron
CID 174302734
cyclopentane;ditert-butyl-[2-(diphenylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]phosphane;iron
CID 87228497
borane;methyl(diphenyl)phosphane
CID 13485169

Frequently Asked Questions

What is the IUPAC name of cyclopentane;ditert-butyl-[1-[2-[methyl(phenyl)phosphanyl]cyclopenta-2,4-dien-1-yl]ethyl]phosphane;iron?
The IUPAC name of cyclopentane;ditert-butyl-[1-[2-[methyl(phenyl)phosphanyl]cyclopenta-2,4-dien-1-yl]ethyl]phosphane;iron (CID 87295938) is cyclopentane;ditert-butyl-[1-[2-[methyl(phenyl)phosphanyl]cyclopenta-2,4-dien-1-yl]ethyl]phosphane;iron.
What is the SMILES notation for cyclopentane;ditert-butyl-[1-[2-[methyl(phenyl)phosphanyl]cyclopenta-2,4-dien-1-yl]ethyl]phosphane;iron?
The canonical SMILES for cyclopentane;ditert-butyl-[1-[2-[methyl(phenyl)phosphanyl]cyclopenta-2,4-dien-1-yl]ethyl]phosphane;iron is CC([c-]1cccc1P(C)c1ccccc1)P(C(C)(C)C)C(C)(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of cyclopentane;ditert-butyl-[1-[2-[methyl(phenyl)phosphanyl]cyclopenta-2,4-dien-1-yl]ethyl]phosphane;iron?
The InChIKey is MISZGMNOZYRIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33P2.C5H5.Fe/c1-17(24(21(2,3)4)22(5,6)7)19-15-12-16-20(19)23(8)18-13-10-9-11-14-18;1-2-4-5-3-1;/h9-17H,1-8H3;1-5H;/q-1;-5;.
What are the key properties of cyclopentane;ditert-butyl-[1-[2-[methyl(phenyl)phosphanyl]cyclopenta-2,4-dien-1-yl]ethyl]phosphane;iron?
cyclopentane;ditert-butyl-[1-[2-[methyl(phenyl)phosphanyl]cyclopenta-2,4-dien-1-yl]ethyl]phosphane;iron has a molecular weight of 480.39 g/mol, XLogP of 8.01, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;ditert-butyl-[1-[2-[methyl(phenyl)phosphanyl]cyclopenta-2,4-dien-1-yl]ethyl]phosphane;iron is sourced from PubChem (CID 87295938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).