cyclopentane;dicyclohexyl-[5-(1-methoxyethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron

C25H37FeOP-6 — CID 87987241

IUPACcyclopentane;dicyclohexyl-[5-(1-methoxyethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron
SMILESCOC(C)[c-]1cccc1P(C1CCCCC1)C1CCCCC1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C20H32OP.C5H5.Fe/c1-16(21-2)19-14-9-15-20(19)22(17-10-5-3-6-11-17)18-12-7-4-8-13-18;1-2-4-5-3-1;/h9,14-18H,3-8,10-13H2,1-2H3;1-5H;/q-1;-5;
InChIKeyFBENXWNYPDEQMO-UHFFFAOYSA-N
MW440.39 g/mol
LogP7.29
Rot. Bonds5

About cyclopentane;dicyclohexyl-[5-(1-methoxyethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron

cyclopentane;dicyclohexyl-[5-(1-methoxyethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron (PubChem CID 87987241) has the molecular formula C25H37FeOP-6 and a molecular weight of 440.39 g/mol. Its IUPAC name is cyclopentane;dicyclohexyl-[5-(1-methoxyethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron.

Molecular Properties

Compound Namecyclopentane;dicyclohexyl-[5-(1-methoxyethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron
PubChem CID87987241
Molecular FormulaC25H37FeOP-6
Molecular Weight440.39 g/mol
Exact Mass440.20
IUPAC Namecyclopentane;dicyclohexyl-[5-(1-methoxyethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron
SMILESCOC(C)[c-]1cccc1P(C1CCCCC1)C1CCCCC1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C20H32OP.C5H5.Fe/c1-16(21-2)19-14-9-15-20(19)22(17-10-5-3-6-11-17)18-12-7-4-8-13-18;1-2-4-5-3-1;/h9,14-18H,3-8,10-13H2,1-2H3;1-5H;/q-1;-5;
InChIKeyFBENXWNYPDEQMO-UHFFFAOYSA-N
XLogP7.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.39
LogP ≤ 57.29
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'}

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Related Compounds

cyclopentane;dicyclohexyl-[5-(1-phosphanylethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron
CID 90214747
cyclopentane;ditert-butyl-[(1R)-1-(2-dicyclohexylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron
CID 87088713
dicyclohexyl-[1-(2-dicyclohexylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane
CID 134942525
cyclopentane;dicyclohexyl-[1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron
CID 87113937
cyclopentane;dicyclohexyl-[5-(4,6-difluorohexan-3-ylphosphanyl)cyclopenta-1,3-dien-1-yl]phosphane;iron
CID 87785408
(1S)-1-[2-[(2-dicyclohexylphosphanylphenyl)-methylphosphanyl]cyclopenta-2,4-dien-1-yl]-N,N-dimethylethanamine
CID 134959452
[(1R)-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]ethyl]-dicyclohexylphosphane
CID 135085441
[3,5-bis(2-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-dicyclohexylphosphane
CID 175808760
1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]ethyl-dicyclohexylphosphane;cyclopenta-1,3-diene;iron(2+)
CID 158000939
cyclopentane;(1R)-1-(2,3-dicyclohexyl-5-phosphanylcyclopenta-2,4-dien-1-yl)-1-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylmethanamine;iron
CID 174614732
N-(cyclohexylmethyl)-1-cyclopenta-2,4-dien-1-ylethanamine;cyclopentane;ruthenium
CID 87366312
(R)-1-[(SP)-2-(Dicyclohexylphosphino)ferrocenylethyl]diphenylphosphine
CID 146157439

Frequently Asked Questions

What is the IUPAC name of cyclopentane;dicyclohexyl-[5-(1-methoxyethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron?
The IUPAC name of cyclopentane;dicyclohexyl-[5-(1-methoxyethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron (CID 87987241) is cyclopentane;dicyclohexyl-[5-(1-methoxyethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron.
What is the SMILES notation for cyclopentane;dicyclohexyl-[5-(1-methoxyethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron?
The canonical SMILES for cyclopentane;dicyclohexyl-[5-(1-methoxyethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron is COC(C)[c-]1cccc1P(C1CCCCC1)C1CCCCC1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of cyclopentane;dicyclohexyl-[5-(1-methoxyethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron?
The InChIKey is FBENXWNYPDEQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32OP.C5H5.Fe/c1-16(21-2)19-14-9-15-20(19)22(17-10-5-3-6-11-17)18-12-7-4-8-13-18;1-2-4-5-3-1;/h9,14-18H,3-8,10-13H2,1-2H3;1-5H;/q-1;-5;.
What are the key properties of cyclopentane;dicyclohexyl-[5-(1-methoxyethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron?
cyclopentane;dicyclohexyl-[5-(1-methoxyethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron has a molecular weight of 440.39 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;dicyclohexyl-[5-(1-methoxyethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron is sourced from PubChem (CID 87987241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).