cyclopentane;dicyclohexyl-[5-(4,6-difluorohexan-3-ylphosphanyl)cyclopenta-1,3-dien-1-yl]phosphane;iron

C28H42F2FeP2-6 — CID 87785408

IUPACcyclopentane;dicyclohexyl-[5-(4,6-difluorohexan-3-ylphosphanyl)cyclopenta-1,3-dien-1-yl]phosphane;iron
SMILESCCC(P[c-]1cccc1P(C1CCCCC1)C1CCCCC1)C(F)CCF.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C23H37F2P2.C5H5.Fe/c1-2-21(20(25)16-17-24)26-22-14-9-15-23(22)27(18-10-5-3-6-11-18)19-12-7-4-8-13-19;1-2-4-5-3-1;/h9,14-15,18-21,26H,2-8,10-13,16-17H2,1H3;1-5H;/q-1;-5;
InChIKeyICIWUOKNHBBFQA-UHFFFAOYSA-N
MW534.43 g/mol
LogP8.36
Rot. Bonds9

About cyclopentane;dicyclohexyl-[5-(4,6-difluorohexan-3-ylphosphanyl)cyclopenta-1,3-dien-1-yl]phosphane;iron

cyclopentane;dicyclohexyl-[5-(4,6-difluorohexan-3-ylphosphanyl)cyclopenta-1,3-dien-1-yl]phosphane;iron (PubChem CID 87785408) has the molecular formula C28H42F2FeP2-6 and a molecular weight of 534.43 g/mol. Its IUPAC name is cyclopentane;dicyclohexyl-[5-(4,6-difluorohexan-3-ylphosphanyl)cyclopenta-1,3-dien-1-yl]phosphane;iron.

Molecular Properties

Compound Namecyclopentane;dicyclohexyl-[5-(4,6-difluorohexan-3-ylphosphanyl)cyclopenta-1,3-dien-1-yl]phosphane;iron
PubChem CID87785408
Molecular FormulaC28H42F2FeP2-6
Molecular Weight534.43 g/mol
Exact Mass534.21
IUPAC Namecyclopentane;dicyclohexyl-[5-(4,6-difluorohexan-3-ylphosphanyl)cyclopenta-1,3-dien-1-yl]phosphane;iron
SMILESCCC(P[c-]1cccc1P(C1CCCCC1)C1CCCCC1)C(F)CCF.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C23H37F2P2.C5H5.Fe/c1-2-21(20(25)16-17-24)26-22-14-9-15-23(22)27(18-10-5-3-6-11-18)19-12-7-4-8-13-19;1-2-4-5-3-1;/h9,14-15,18-21,26H,2-8,10-13,16-17H2,1H3;1-5H;/q-1;-5;
InChIKeyICIWUOKNHBBFQA-UHFFFAOYSA-N
XLogP8.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.43
LogP ≤ 58.36
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;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
(1S)-1-[2-[(2-dicyclohexylphosphanylphenyl)-methylphosphanyl]cyclopenta-2,4-dien-1-yl]-N,N-dimethylethanamine
CID 134959452
[3,5-bis(2-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-dicyclohexylphosphane
CID 175808760
N-(cyclohexylmethyl)-1-cyclopenta-2,4-dien-1-ylethanamine;cyclopentane;ruthenium
CID 87366312
1-fluoropropylcyclohexane
CID 175482470
(R)-1-[(SP)-2-(Dicyclohexylphosphino)ferrocenylethyl]diphenylphosphine
CID 146157439
bis(dicyclohexyl(phenyl)phosphane);dihydrobromide
CID 173326608
(1S)-1-(2-dicyclohexylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylpropan-1-amine
CID 162411834

Frequently Asked Questions

What is the IUPAC name of cyclopentane;dicyclohexyl-[5-(4,6-difluorohexan-3-ylphosphanyl)cyclopenta-1,3-dien-1-yl]phosphane;iron?
The IUPAC name of cyclopentane;dicyclohexyl-[5-(4,6-difluorohexan-3-ylphosphanyl)cyclopenta-1,3-dien-1-yl]phosphane;iron (CID 87785408) is cyclopentane;dicyclohexyl-[5-(4,6-difluorohexan-3-ylphosphanyl)cyclopenta-1,3-dien-1-yl]phosphane;iron.
What is the SMILES notation for cyclopentane;dicyclohexyl-[5-(4,6-difluorohexan-3-ylphosphanyl)cyclopenta-1,3-dien-1-yl]phosphane;iron?
The canonical SMILES for cyclopentane;dicyclohexyl-[5-(4,6-difluorohexan-3-ylphosphanyl)cyclopenta-1,3-dien-1-yl]phosphane;iron is CCC(P[c-]1cccc1P(C1CCCCC1)C1CCCCC1)C(F)CCF.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of cyclopentane;dicyclohexyl-[5-(4,6-difluorohexan-3-ylphosphanyl)cyclopenta-1,3-dien-1-yl]phosphane;iron?
The InChIKey is ICIWUOKNHBBFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F2P2.C5H5.Fe/c1-2-21(20(25)16-17-24)26-22-14-9-15-23(22)27(18-10-5-3-6-11-18)19-12-7-4-8-13-19;1-2-4-5-3-1;/h9,14-15,18-21,26H,2-8,10-13,16-17H2,1H3;1-5H;/q-1;-5;.
What are the key properties of cyclopentane;dicyclohexyl-[5-(4,6-difluorohexan-3-ylphosphanyl)cyclopenta-1,3-dien-1-yl]phosphane;iron?
cyclopentane;dicyclohexyl-[5-(4,6-difluorohexan-3-ylphosphanyl)cyclopenta-1,3-dien-1-yl]phosphane;iron has a molecular weight of 534.43 g/mol, XLogP of 8.36, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;dicyclohexyl-[5-(4,6-difluorohexan-3-ylphosphanyl)cyclopenta-1,3-dien-1-yl]phosphane;iron is sourced from PubChem (CID 87785408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).