3-[3-[2-[3-(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)prop-1-enyl]-5-oxocyclopenten-1-yl]prop-2-enylidene]-6-(iminohydrazinylidene)cyclohexa-1,4-diene

C23H19N6O+ — CID 57298401

IUPAC3-[3-[2-[3-(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)prop-1-enyl]-5-oxocyclopenten-1-yl]prop-2-enylidene]-6-(iminohydrazinylidene)cyclohexa-1,4-diene
SMILES[H]/N=N/N=C1C=CC(=CC=CC2=C(C=CC=C3C=CC(=N[N+]#N)C=C3)CCC2=O)C=C1
InChIInChI=1S/C23H19N6O/c24-28-26-20-12-7-17(8-13-20)3-1-5-19-11-16-23(30)22(19)6-2-4-18-9-14-21(15-10-18)27-29-25/h1-10,12-15,25H,11,16H2/q+1/b5-1?,6-2?,17-3-,18-4-,26-20+,27-21+,29-25+
InChIKeyURZHFKPVPKFTIQ-WVXVRIPFSA-N
MW395.45 g/mol
LogP5.46
Rot. Bonds5

About 3-[3-[2-[3-(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)prop-1-enyl]-5-oxocyclopenten-1-yl]prop-2-enylidene]-6-(iminohydrazinylidene)cyclohexa-1,4-diene

3-[3-[2-[3-(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)prop-1-enyl]-5-oxocyclopenten-1-yl]prop-2-enylidene]-6-(iminohydrazinylidene)cyclohexa-1,4-diene (PubChem CID 57298401) has the molecular formula C23H19N6O+ and a molecular weight of 395.45 g/mol. Its IUPAC name is 3-[3-[2-[3-(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)prop-1-enyl]-5-oxocyclopenten-1-yl]prop-2-enylidene]-6-(iminohydrazinylidene)cyclohexa-1,4-diene.

Molecular Properties

Compound Name3-[3-[2-[3-(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)prop-1-enyl]-5-oxocyclopenten-1-yl]prop-2-enylidene]-6-(iminohydrazinylidene)cyclohexa-1,4-diene
PubChem CID57298401
Molecular FormulaC23H19N6O+
Molecular Weight395.45 g/mol
Exact Mass395.16
IUPAC Name3-[3-[2-[3-(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)prop-1-enyl]-5-oxocyclopenten-1-yl]prop-2-enylidene]-6-(iminohydrazinylidene)cyclohexa-1,4-diene
SMILES[H]/N=N/N=C1C=CC(=CC=CC2=C(C=CC=C3C=CC(=N[N+]#N)C=C3)CCC2=O)C=C1
InChIInChI=1S/C23H19N6O/c24-28-26-20-12-7-17(8-13-20)3-1-5-19-11-16-23(30)22(19)6-2-4-18-9-14-21(15-10-18)27-29-25/h1-10,12-15,25H,11,16H2/q+1/b5-1?,6-2?,17-3-,18-4-,26-20+,27-21+,29-25+
InChIKeyURZHFKPVPKFTIQ-WVXVRIPFSA-N
XLogP5.46
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.45
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[3-[2-[3-(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)prop-1-enyl]-5-oxocyclopenten-1-yl]prop-2-enylidene]-6-(iminohydrazinylidene)cyclohexa-1,4-diene with MolForge

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Related Compounds

2H-Inden-2-one, 1,3-bis[(4-azidophenyl)methylene]-1,3-dihydro-
CID 73556713
1-[(4-Diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-3-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-oxoindene
CID 170853949
[[4-[3-[2-[3-(4-Diazonioiminocyclohexa-2,5-dien-1-ylidene)prop-1-enyl]-5-oxocyclopenten-1-yl]prop-2-enylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide
CID 57298400
[[4-[[2-[(4-Diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-6-oxocyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide
CID 57316600
3-Diazonioimino-6-[[2-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3-oxocyclohexen-1-yl]methylidene]cyclohexa-1,4-diene
CID 57316601
3-Diazonioimino-6-[[6-ethyl-2-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3-oxocyclohexen-1-yl]methylidene]cyclohexa-1,4-diene
CID 123219753

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[3-(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)prop-1-enyl]-5-oxocyclopenten-1-yl]prop-2-enylidene]-6-(iminohydrazinylidene)cyclohexa-1,4-diene?
The IUPAC name of 3-[3-[2-[3-(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)prop-1-enyl]-5-oxocyclopenten-1-yl]prop-2-enylidene]-6-(iminohydrazinylidene)cyclohexa-1,4-diene (CID 57298401) is 3-[3-[2-[3-(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)prop-1-enyl]-5-oxocyclopenten-1-yl]prop-2-enylidene]-6-(iminohydrazinylidene)cyclohexa-1,4-diene.
What is the SMILES notation for 3-[3-[2-[3-(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)prop-1-enyl]-5-oxocyclopenten-1-yl]prop-2-enylidene]-6-(iminohydrazinylidene)cyclohexa-1,4-diene?
The canonical SMILES for 3-[3-[2-[3-(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)prop-1-enyl]-5-oxocyclopenten-1-yl]prop-2-enylidene]-6-(iminohydrazinylidene)cyclohexa-1,4-diene is [H]/N=N/N=C1C=CC(=CC=CC2=C(C=CC=C3C=CC(=N[N+]#N)C=C3)CCC2=O)C=C1.
What is the InChIKey of 3-[3-[2-[3-(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)prop-1-enyl]-5-oxocyclopenten-1-yl]prop-2-enylidene]-6-(iminohydrazinylidene)cyclohexa-1,4-diene?
The InChIKey is URZHFKPVPKFTIQ-WVXVRIPFSA-N. The full InChI is InChI=1S/C23H19N6O/c24-28-26-20-12-7-17(8-13-20)3-1-5-19-11-16-23(30)22(19)6-2-4-18-9-14-21(15-10-18)27-29-25/h1-10,12-15,25H,11,16H2/q+1/b5-1?,6-2?,17-3-,18-4-,26-20+,27-21+,29-25+.
What are the key properties of 3-[3-[2-[3-(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)prop-1-enyl]-5-oxocyclopenten-1-yl]prop-2-enylidene]-6-(iminohydrazinylidene)cyclohexa-1,4-diene?
3-[3-[2-[3-(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)prop-1-enyl]-5-oxocyclopenten-1-yl]prop-2-enylidene]-6-(iminohydrazinylidene)cyclohexa-1,4-diene has a molecular weight of 395.45 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[3-(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)prop-1-enyl]-5-oxocyclopenten-1-yl]prop-2-enylidene]-6-(iminohydrazinylidene)cyclohexa-1,4-diene is sourced from PubChem (CID 57298401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).