(2-chloro-5-cyclopenta-1,3-dien-1-ylphenyl)-phenyldiazene;cyclopenta-1,3-diene;iron(2+)

C22H17ClFeN2 — CID 139241670

IUPAC(2-chloro-5-cyclopenta-1,3-dien-1-ylphenyl)-phenyldiazene;cyclopenta-1,3-diene;iron(2+)
SMILESClc1ccc(-c2ccc[cH-]2)cc1/N=N/c1ccccc1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C17H12ClN2.C5H5.Fe/c18-16-11-10-14(13-6-4-5-7-13)12-17(16)20-19-15-8-2-1-3-9-15;1-2-4-5-3-1;/h1-12H;1-5H;/q2*-1;+2/b20-19+;;
InChIKeyRFUCVIVCUUSOQW-LLIZZRELSA-N
MW400.69 g/mol
LogP7.54
Rot. Bonds3

About (2-chloro-5-cyclopenta-1,3-dien-1-ylphenyl)-phenyldiazene;cyclopenta-1,3-diene;iron(2+)

(2-chloro-5-cyclopenta-1,3-dien-1-ylphenyl)-phenyldiazene;cyclopenta-1,3-diene;iron(2+) (PubChem CID 139241670) has the molecular formula C22H17ClFeN2 and a molecular weight of 400.69 g/mol. Its IUPAC name is (2-chloro-5-cyclopenta-1,3-dien-1-ylphenyl)-phenyldiazene;cyclopenta-1,3-diene;iron(2+).

Molecular Properties

Compound Name(2-chloro-5-cyclopenta-1,3-dien-1-ylphenyl)-phenyldiazene;cyclopenta-1,3-diene;iron(2+)
PubChem CID139241670
Molecular FormulaC22H17ClFeN2
Molecular Weight400.69 g/mol
Exact Mass400.04
IUPAC Name(2-chloro-5-cyclopenta-1,3-dien-1-ylphenyl)-phenyldiazene;cyclopenta-1,3-diene;iron(2+)
SMILESClc1ccc(-c2ccc[cH-]2)cc1/N=N/c1ccccc1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C17H12ClN2.C5H5.Fe/c18-16-11-10-14(13-6-4-5-7-13)12-17(16)20-19-15-8-2-1-3-9-15;1-2-4-5-3-1;/h1-12H;1-5H;/q2*-1;+2/b20-19+;;
InChIKeyRFUCVIVCUUSOQW-LLIZZRELSA-N
XLogP7.54
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2-chloro-5-cyclopenta-1,3-dien-1-ylphenyl)-phenyldiazene;cyclopenta-1,3-diene;iron(2+) with MolForge

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Related Compounds

[2-(4-chlorophenyl)phenyl]-phenyldiazene
CID 87651281
2-[(3,4-dichlorophenyl)diazenyl]-4-phenylphenol
CID 5107707
cyclopenta-1,3-diene;N-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-(3-nitrophenyl)methanimine;iron(2+)
CID 4059934
CID 139241632
CID 139241632
[5-(4-chlorophenyl)-1,2-oxazol-4-yl]-phenyldiazene
CID 7230530
phenyl-[4-(2-phenylphenyl)phenyl]diazene
CID 168866136
diphenyldiazene;hydrofluoride
CID 174857584
4-chloro-5-methyl-2-phenyldiazenylphenol
CID 135930261
cyclopenta-1,3-diene;1,4-dichlorobenzene;iron(2+)
CID 15191942
3,4-dichloro-6-phenyldiazenylphthalic acid
CID 87166121
bis(diphenyldiazene);uranium;vanadium
CID 158886927
N-cyclopenta-1,3-dien-1-yl-N-phenylaniline
CID 12826867

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-cyclopenta-1,3-dien-1-ylphenyl)-phenyldiazene;cyclopenta-1,3-diene;iron(2+)?
The IUPAC name of (2-chloro-5-cyclopenta-1,3-dien-1-ylphenyl)-phenyldiazene;cyclopenta-1,3-diene;iron(2+) (CID 139241670) is (2-chloro-5-cyclopenta-1,3-dien-1-ylphenyl)-phenyldiazene;cyclopenta-1,3-diene;iron(2+).
What is the SMILES notation for (2-chloro-5-cyclopenta-1,3-dien-1-ylphenyl)-phenyldiazene;cyclopenta-1,3-diene;iron(2+)?
The canonical SMILES for (2-chloro-5-cyclopenta-1,3-dien-1-ylphenyl)-phenyldiazene;cyclopenta-1,3-diene;iron(2+) is Clc1ccc(-c2ccc[cH-]2)cc1/N=N/c1ccccc1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of (2-chloro-5-cyclopenta-1,3-dien-1-ylphenyl)-phenyldiazene;cyclopenta-1,3-diene;iron(2+)?
The InChIKey is RFUCVIVCUUSOQW-LLIZZRELSA-N. The full InChI is InChI=1S/C17H12ClN2.C5H5.Fe/c18-16-11-10-14(13-6-4-5-7-13)12-17(16)20-19-15-8-2-1-3-9-15;1-2-4-5-3-1;/h1-12H;1-5H;/q2*-1;+2/b20-19+;;.
What are the key properties of (2-chloro-5-cyclopenta-1,3-dien-1-ylphenyl)-phenyldiazene;cyclopenta-1,3-diene;iron(2+)?
(2-chloro-5-cyclopenta-1,3-dien-1-ylphenyl)-phenyldiazene;cyclopenta-1,3-diene;iron(2+) has a molecular weight of 400.69 g/mol, XLogP of 7.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-cyclopenta-1,3-dien-1-ylphenyl)-phenyldiazene;cyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 139241670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).