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

C24H36FeP2-6 — CID 90214747

IUPACcyclopentane;dicyclohexyl-[5-(1-phosphanylethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron
SMILESCC(P)[c-]1cccc1P(C1CCCCC1)C1CCCCC1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C19H31P2.C5H5.Fe/c1-15(20)18-13-8-14-19(18)21(16-9-4-2-5-10-16)17-11-6-3-7-12-17;1-2-4-5-3-1;/h8,13-17H,2-7,9-12,20H2,1H3;1-5H;/q-1;-5;
InChIKeyWXMXRVKWWAFYPR-UHFFFAOYSA-N
MW442.35 g/mol
LogP7.52
Rot. Bonds4

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

cyclopentane;dicyclohexyl-[5-(1-phosphanylethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron (PubChem CID 90214747) has the molecular formula C24H36FeP2-6 and a molecular weight of 442.35 g/mol. Its IUPAC name is cyclopentane;dicyclohexyl-[5-(1-phosphanylethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron.

Molecular Properties

Compound Namecyclopentane;dicyclohexyl-[5-(1-phosphanylethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron
PubChem CID90214747
Molecular FormulaC24H36FeP2-6
Molecular Weight442.35 g/mol
Exact Mass442.17
IUPAC Namecyclopentane;dicyclohexyl-[5-(1-phosphanylethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron
SMILESCC(P)[c-]1cccc1P(C1CCCCC1)C1CCCCC1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C19H31P2.C5H5.Fe/c1-15(20)18-13-8-14-19(18)21(16-9-4-2-5-10-16)17-11-6-3-7-12-17;1-2-4-5-3-1;/h8,13-17H,2-7,9-12,20H2,1H3;1-5H;/q-1;-5;
InChIKeyWXMXRVKWWAFYPR-UHFFFAOYSA-N
XLogP7.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.35
LogP ≤ 57.52
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;dicyclohexyl-[5-(1-methoxyethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron
CID 87987241
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
(1S)-1-[2-[(2-dicyclohexylphosphanylphenyl)-methylphosphanyl]cyclopenta-2,4-dien-1-yl]-N,N-dimethylethanamine
CID 134959452
cyclopentane;dicyclohexyl-[5-(4,6-difluorohexan-3-ylphosphanyl)cyclopenta-1,3-dien-1-yl]phosphane;iron
CID 87785408
cyclopentane;(1R)-1-(2,3-dicyclohexyl-5-phosphanylcyclopenta-2,4-dien-1-yl)-1-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylmethanamine;iron
CID 174614732
1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]ethyl-dicyclohexylphosphane;cyclopenta-1,3-diene;iron(2+)
CID 158000939
[(1R)-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]ethyl]-dicyclohexylphosphane
CID 135085441
(R)-1-[(SP)-2-(Dicyclohexylphosphino)ferrocenylethyl]diphenylphosphine
CID 146157439
[3,5-bis(2-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-dicyclohexylphosphane
CID 175808760
bis(dicyclohexyl(phenyl)phosphane);dihydrobromide
CID 173326608

Frequently Asked Questions

What is the IUPAC name of cyclopentane;dicyclohexyl-[5-(1-phosphanylethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron?
The IUPAC name of cyclopentane;dicyclohexyl-[5-(1-phosphanylethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron (CID 90214747) is cyclopentane;dicyclohexyl-[5-(1-phosphanylethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron.
What is the SMILES notation for cyclopentane;dicyclohexyl-[5-(1-phosphanylethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron?
The canonical SMILES for cyclopentane;dicyclohexyl-[5-(1-phosphanylethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron is CC(P)[c-]1cccc1P(C1CCCCC1)C1CCCCC1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of cyclopentane;dicyclohexyl-[5-(1-phosphanylethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron?
The InChIKey is WXMXRVKWWAFYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31P2.C5H5.Fe/c1-15(20)18-13-8-14-19(18)21(16-9-4-2-5-10-16)17-11-6-3-7-12-17;1-2-4-5-3-1;/h8,13-17H,2-7,9-12,20H2,1H3;1-5H;/q-1;-5;.
What are the key properties of cyclopentane;dicyclohexyl-[5-(1-phosphanylethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron?
cyclopentane;dicyclohexyl-[5-(1-phosphanylethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron has a molecular weight of 442.35 g/mol, XLogP of 7.52, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;dicyclohexyl-[5-(1-phosphanylethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron is sourced from PubChem (CID 90214747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).