cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentane;dichloronickel;iron

C22H19Cl2FeNiP-6 — CID 87962798

IUPACcyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentane;dichloronickel;iron
SMILESCl[Ni]Cl.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.c1ccc(P(c2ccccc2)[c-]2cccc2)cc1
InChIInChI=1S/C17H14P.C5H5.2ClH.Fe.Ni/c1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-2-4-5-3-1;;;;/h1-14H;1-5H;2*1H;;/q-1;-5;;;;+2/p-2
InChIKeyBLHDTJKSNLWJEZ-UHFFFAOYSA-L
MW499.81 g/mol
LogP5.94
Rot. Bonds3

About cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentane;dichloronickel;iron

cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentane;dichloronickel;iron (PubChem CID 87962798) has the molecular formula C22H19Cl2FeNiP-6 and a molecular weight of 499.81 g/mol. Its IUPAC name is cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentane;dichloronickel;iron.

Molecular Properties

Compound Namecyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentane;dichloronickel;iron
PubChem CID87962798
Molecular FormulaC22H19Cl2FeNiP-6
Molecular Weight499.81 g/mol
Exact Mass497.93
IUPAC Namecyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentane;dichloronickel;iron
SMILESCl[Ni]Cl.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.c1ccc(P(c2ccccc2)[c-]2cccc2)cc1
InChIInChI=1S/C17H14P.C5H5.2ClH.Fe.Ni/c1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-2-4-5-3-1;;;;/h1-14H;1-5H;2*1H;;/q-1;-5;;;;+2/p-2
InChIKeyBLHDTJKSNLWJEZ-UHFFFAOYSA-L
XLogP5.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.81
LogP ≤ 55.94
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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Frequently Asked Questions

What is the IUPAC name of cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentane;dichloronickel;iron?
The IUPAC name of cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentane;dichloronickel;iron (CID 87962798) is cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentane;dichloronickel;iron.
What is the SMILES notation for cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentane;dichloronickel;iron?
The canonical SMILES for cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentane;dichloronickel;iron is Cl[Ni]Cl.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.c1ccc(P(c2ccccc2)[c-]2cccc2)cc1.
What is the InChIKey of cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentane;dichloronickel;iron?
The InChIKey is BLHDTJKSNLWJEZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H14P.C5H5.2ClH.Fe.Ni/c1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-2-4-5-3-1;;;;/h1-14H;1-5H;2*1H;;/q-1;-5;;;;+2/p-2.
What are the key properties of cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentane;dichloronickel;iron?
cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentane;dichloronickel;iron has a molecular weight of 499.81 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentane;dichloronickel;iron is sourced from PubChem (CID 87962798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).