cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-yl-N-(4-phenyldiazenylphenyl)methanimine;iron

C23H15FeN3-6 — CID 42616433

IUPACcyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-yl-N-(4-phenyldiazenylphenyl)methanimine;iron
SMILESC(=N/c1ccc(/N=N/c2ccccc2)cc1)\[c-]1cccc1.[Fe].[c-]1[c-][c-][cH-][c-]1
InChIInChI=1S/C18H14N3.C5H.Fe/c1-2-8-17(9-3-1)20-21-18-12-10-16(11-13-18)19-14-15-6-4-5-7-15;1-2-4-5-3-1;/h1-14H;1H;/q-1;-5;/b19-14+,21-20+;;
InChIKeyFZWSYBVDYHSKDE-VEYSKJJSSA-N
MW389.24 g/mol
LogP6.18
Rot. Bonds4

About cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-yl-N-(4-phenyldiazenylphenyl)methanimine;iron

cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-yl-N-(4-phenyldiazenylphenyl)methanimine;iron (PubChem CID 42616433) has the molecular formula C23H15FeN3-6 and a molecular weight of 389.24 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-yl-N-(4-phenyldiazenylphenyl)methanimine;iron.

Molecular Properties

Compound Namecyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-yl-N-(4-phenyldiazenylphenyl)methanimine;iron
PubChem CID42616433
Molecular FormulaC23H15FeN3-6
Molecular Weight389.24 g/mol
Exact Mass389.06
IUPAC Namecyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-yl-N-(4-phenyldiazenylphenyl)methanimine;iron
SMILESC(=N/c1ccc(/N=N/c2ccccc2)cc1)\[c-]1cccc1.[Fe].[c-]1[c-][c-][cH-][c-]1
InChIInChI=1S/C18H14N3.C5H.Fe/c1-2-8-17(9-3-1)20-21-18-12-10-16(11-13-18)19-14-15-6-4-5-7-15;1-2-4-5-3-1;/h1-14H;1H;/q-1;-5;/b19-14+,21-20+;;
InChIKeyFZWSYBVDYHSKDE-VEYSKJJSSA-N
XLogP6.18
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.24
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-yl-N-(4-phenyldiazenylphenyl)methanimine;iron?
The IUPAC name of cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-yl-N-(4-phenyldiazenylphenyl)methanimine;iron (CID 42616433) is cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-yl-N-(4-phenyldiazenylphenyl)methanimine;iron.
What is the SMILES notation for cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-yl-N-(4-phenyldiazenylphenyl)methanimine;iron?
The canonical SMILES for cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-yl-N-(4-phenyldiazenylphenyl)methanimine;iron is C(=N/c1ccc(/N=N/c2ccccc2)cc1)\[c-]1cccc1.[Fe].[c-]1[c-][c-][cH-][c-]1.
What is the InChIKey of cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-yl-N-(4-phenyldiazenylphenyl)methanimine;iron?
The InChIKey is FZWSYBVDYHSKDE-VEYSKJJSSA-N. The full InChI is InChI=1S/C18H14N3.C5H.Fe/c1-2-8-17(9-3-1)20-21-18-12-10-16(11-13-18)19-14-15-6-4-5-7-15;1-2-4-5-3-1;/h1-14H;1H;/q-1;-5;/b19-14+,21-20+;;.
What are the key properties of cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-yl-N-(4-phenyldiazenylphenyl)methanimine;iron?
cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-yl-N-(4-phenyldiazenylphenyl)methanimine;iron has a molecular weight of 389.24 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-yl-N-(4-phenyldiazenylphenyl)methanimine;iron is sourced from PubChem (CID 42616433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).