cyclopentane;dicyclohexyl-[1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron

C36H44FeP2-6 — CID 87113937

IUPACcyclopentane;dicyclohexyl-[1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron
SMILESCC([c-]1cccc1P(c1ccccc1)c1ccccc1)P(C1CCCCC1)C1CCCCC1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C31H39P2.C5H5.Fe/c1-25(32(26-15-6-2-7-16-26)27-17-8-3-9-18-27)30-23-14-24-31(30)33(28-19-10-4-11-20-28)29-21-12-5-13-22-29;1-2-4-5-3-1;/h4-5,10-14,19-27H,2-3,6-9,15-18H2,1H3;1-5H;/q-1;-5;
InChIKeyYGYJWNZPHLCNJI-UHFFFAOYSA-N
MW594.54 g/mol
LogP9.77
Rot. Bonds7

About cyclopentane;dicyclohexyl-[1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron

cyclopentane;dicyclohexyl-[1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron (PubChem CID 87113937) has the molecular formula C36H44FeP2-6 and a molecular weight of 594.54 g/mol. Its IUPAC name is cyclopentane;dicyclohexyl-[1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron.

Molecular Properties

Compound Namecyclopentane;dicyclohexyl-[1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron
PubChem CID87113937
Molecular FormulaC36H44FeP2-6
Molecular Weight594.54 g/mol
Exact Mass594.23
IUPAC Namecyclopentane;dicyclohexyl-[1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron
SMILESCC([c-]1cccc1P(c1ccccc1)c1ccccc1)P(C1CCCCC1)C1CCCCC1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C31H39P2.C5H5.Fe/c1-25(32(26-15-6-2-7-16-26)27-17-8-3-9-18-27)30-23-14-24-31(30)33(28-19-10-4-11-20-28)29-21-12-5-13-22-29;1-2-4-5-3-1;/h4-5,10-14,19-27H,2-3,6-9,15-18H2,1H3;1-5H;/q-1;-5;
InChIKeyYGYJWNZPHLCNJI-UHFFFAOYSA-N
XLogP9.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.54
LogP ≤ 59.77
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

dicyclohexyl-[1-(2-dicyclohexylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane
CID 134942525
[(1R)-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]ethyl]-dicyclohexylphosphane
CID 135085441
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;ditert-butyl-[(1R)-1-(2-dicyclohexylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron
CID 87088713
cyclopentane;(1R)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-ethylethanamine;iron
CID 87948416
cyclopentane;dicyclohexyl-[5-(1-phosphanylethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron
CID 90214747
cyclopentane;dicyclohexyl-[5-(1-methoxyethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron
CID 87987241
(1R)-N-benzyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethanamine;cyclopentane;iron
CID 87708507
cyclopentane;N-[(1R)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]-2,2-dimethylpropan-1-amine;iron
CID 87708681
cyclopentane;(1R)-N-diphenylphosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-[(1R)-1-phenylethyl]ethanamine;iron
CID 87708660
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

Frequently Asked Questions

What is the IUPAC name of cyclopentane;dicyclohexyl-[1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron?
The IUPAC name of cyclopentane;dicyclohexyl-[1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron (CID 87113937) is cyclopentane;dicyclohexyl-[1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron.
What is the SMILES notation for cyclopentane;dicyclohexyl-[1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron?
The canonical SMILES for cyclopentane;dicyclohexyl-[1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron is CC([c-]1cccc1P(c1ccccc1)c1ccccc1)P(C1CCCCC1)C1CCCCC1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of cyclopentane;dicyclohexyl-[1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron?
The InChIKey is YGYJWNZPHLCNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39P2.C5H5.Fe/c1-25(32(26-15-6-2-7-16-26)27-17-8-3-9-18-27)30-23-14-24-31(30)33(28-19-10-4-11-20-28)29-21-12-5-13-22-29;1-2-4-5-3-1;/h4-5,10-14,19-27H,2-3,6-9,15-18H2,1H3;1-5H;/q-1;-5;.
What are the key properties of cyclopentane;dicyclohexyl-[1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron?
cyclopentane;dicyclohexyl-[1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron has a molecular weight of 594.54 g/mol, XLogP of 9.77, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;dicyclohexyl-[1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron is sourced from PubChem (CID 87113937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).