cyclopenta-1,3-diene;ditert-butyl-[[2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+)

C28H48FeN4P2 — CID 159688482

IUPACcyclopenta-1,3-diene;ditert-butyl-[[2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+)
SMILESCC(C)(C)P(Cc1cc[cH-]c1C(P)(C1CNCCN1)C1CNCCN1)C(C)(C)C.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C23H43N4P2.C5H5.Fe/c1-21(2,3)29(22(4,5)6)16-17-8-7-9-18(17)23(28,19-14-24-10-12-26-19)20-15-25-11-13-27-20;1-2-4-5-3-1;/h7-9,19-20,24-27H,10-16,28H2,1-6H3;1-5H;/q2*-1;+2
InChIKeyMWCLUSBJFYEHTA-UHFFFAOYSA-N
MW558.51 g/mol
LogP4.58
Rot. Bonds5

About cyclopenta-1,3-diene;ditert-butyl-[[2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+)

cyclopenta-1,3-diene;ditert-butyl-[[2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+) (PubChem CID 159688482) has the molecular formula C28H48FeN4P2 and a molecular weight of 558.51 g/mol. Its IUPAC name is cyclopenta-1,3-diene;ditert-butyl-[[2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;ditert-butyl-[[2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+)
PubChem CID159688482
Molecular FormulaC28H48FeN4P2
Molecular Weight558.51 g/mol
Exact Mass558.27
IUPAC Namecyclopenta-1,3-diene;ditert-butyl-[[2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+)
SMILESCC(C)(C)P(Cc1cc[cH-]c1C(P)(C1CNCCN1)C1CNCCN1)C(C)(C)C.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C23H43N4P2.C5H5.Fe/c1-21(2,3)29(22(4,5)6)16-17-8-7-9-18(17)23(28,19-14-24-10-12-26-19)20-15-25-11-13-27-20;1-2-4-5-3-1;/h7-9,19-20,24-27H,10-16,28H2,1-6H3;1-5H;/q2*-1;+2
InChIKeyMWCLUSBJFYEHTA-UHFFFAOYSA-N
XLogP4.58
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.51
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

Analyze cyclopenta-1,3-diene;ditert-butyl-[[2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(1-adamantyl)-[[4-tert-butyl-2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane
CID 161237191
2-[2-(2-piperazin-2-ylpropan-2-yloxy)propan-2-yl]piperazine
CID 141121547
4-[2,3-dimethyl-3-(1,4,7-triazonan-2-yl)butan-2-yl]-N-methylaniline;methanethione
CID 176949906
cyclopenta-1,3-diene;ditert-butyl-[[3-cyclohexa-2,4-dien-1-ylidene-5-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+)
CID 158893056
[(5R)-5-tert-butyl-1,3-oxazolidin-2-ylidene]iron;bis(cyclopenta-1,3-diene)
CID 176550862
(2R)-2-(2-tert-butylsulfanylphenyl)piperazine;hydrochloride
CID 171194701
8-[1-(2-fluorophenyl)-1-piperazin-2-ylethyl]quinoline
CID 173392425
2-(4-ethylphenyl)piperazine
CID 45036830
bis(cyclopenta-1,3-diene);4,4-di(cyclopenta-1,3-dien-1-yl)pentan-1-ol;bis(iron(2+))
CID 158839319
2-methyl-2-(4-pyrrolidin-3-ylphenyl)propan-1-amine
CID 84786353
(2S)-2-[2-(2-methylphenyl)ethyl]piperazine
CID 163935579
tert-butyl formate;3-piperazin-2-ylphenol
CID 174756939

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;ditert-butyl-[[2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;ditert-butyl-[[2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+) (CID 159688482) is cyclopenta-1,3-diene;ditert-butyl-[[2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;ditert-butyl-[[2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;ditert-butyl-[[2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+) is CC(C)(C)P(Cc1cc[cH-]c1C(P)(C1CNCCN1)C1CNCCN1)C(C)(C)C.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;ditert-butyl-[[2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+)?
The InChIKey is MWCLUSBJFYEHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N4P2.C5H5.Fe/c1-21(2,3)29(22(4,5)6)16-17-8-7-9-18(17)23(28,19-14-24-10-12-26-19)20-15-25-11-13-27-20;1-2-4-5-3-1;/h7-9,19-20,24-27H,10-16,28H2,1-6H3;1-5H;/q2*-1;+2.
What are the key properties of cyclopenta-1,3-diene;ditert-butyl-[[2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+)?
cyclopenta-1,3-diene;ditert-butyl-[[2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+) has a molecular weight of 558.51 g/mol, XLogP of 4.58, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;ditert-butyl-[[2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane;iron(2+) is sourced from PubChem (CID 159688482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).