[[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

C23H18N6O — CID 57298400

IUPAC[[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
SMILESN#[N+]N=C1C=CC(=CC=CC2=C(C=CC=C3C=CC(=NN=[N-])C=C3)C(=O)CC2)C=C1
InChIInChI=1S/C23H18N6O/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/h1-10,12-15H,11,16H2/b5-1?,6-2?,17-3-,18-4-,26-20+,27-21+
InChIKeyNEVFUBHUMVGPCY-COYFQGNYSA-N
MW394.44 g/mol
LogP5.45
Rot. Bonds5

About [[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

[[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 (PubChem CID 57298400) has the molecular formula C23H18N6O and a molecular weight of 394.44 g/mol. Its IUPAC name is [[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.

Molecular Properties

Compound Name[[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
PubChem CID57298400
Molecular FormulaC23H18N6O
Molecular Weight394.44 g/mol
Exact Mass394.15
IUPAC Name[[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
SMILESN#[N+]N=C1C=CC(=CC=CC2=C(C=CC=C3C=CC(=NN=[N-])C=C3)C(=O)CC2)C=C1
InChIInChI=1S/C23H18N6O/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/h1-10,12-15H,11,16H2/b5-1?,6-2?,17-3-,18-4-,26-20+,27-21+
InChIKeyNEVFUBHUMVGPCY-COYFQGNYSA-N
XLogP5.45
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.44
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2H-Inden-2-one, 1,3-bis[(4-azidophenyl)methylene]-1,3-dihydro-
CID 73556713
(4Z,6Z,8Z)-2-diazo-1H-cyclopenta[8]annulen-3-one
CID 134924844
1-[(4-Diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-3-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-oxoindene
CID 170853949
[[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
8-Diazo-7,10-dihydroanthracen-1-one
CID 87554697
2-Diazo-3,5-dihydronaphthalen-1-one
CID 90713439
2-Diazo-3,5-dihydronaphthalen-1-one;propane
CID 91473845
[[4-[[2-[(4-Diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-3-ethyl-6-oxocyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide
CID 123219752
m-Diazoacetophenone
CID 137208588
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
3-Diazonioimino-6-[[2-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3-oxocyclohexen-1-yl]methylidene]cyclohexa-1,4-diene
CID 57316601

Frequently Asked Questions

What is the IUPAC name of [[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?
The IUPAC name of [[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) is [[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.
What is the SMILES notation for [[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?
The canonical SMILES for [[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 is N#[N+]N=C1C=CC(=CC=CC2=C(C=CC=C3C=CC(=NN=[N-])C=C3)C(=O)CC2)C=C1.
What is the InChIKey of [[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?
The InChIKey is NEVFUBHUMVGPCY-COYFQGNYSA-N. The full InChI is InChI=1S/C23H18N6O/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/h1-10,12-15H,11,16H2/b5-1?,6-2?,17-3-,18-4-,26-20+,27-21+.
What are the key properties of [[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?
[[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 has a molecular weight of 394.44 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[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 is sourced from PubChem (CID 57298400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).