5,5-diazido-1-(5,5-diazidocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-1,3-diene

C12H10N12O2S — CID 139647462

IUPAC5,5-diazido-1-(5,5-diazidocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-1,3-diene
SMILES[N-]=[N+]=NC1(N=[N+]=[N-])C=CC=C(S(=O)(=O)C2=CC=CC(N=[N+]=[N-])(N=[N+]=[N-])C2)C1
InChIInChI=1S/C12H10N12O2S/c13-21-17-11(18-22-14)5-1-3-9(7-11)27(25,26)10-4-2-6-12(8-10,19-23-15)20-24-16/h1-6H,7-8H2
InChIKeyBXHYYXXWHVPQQT-UHFFFAOYSA-N
MW386.36 g/mol
LogP4.72
Rot. Bonds6

About 5,5-diazido-1-(5,5-diazidocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-1,3-diene

5,5-diazido-1-(5,5-diazidocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-1,3-diene (PubChem CID 139647462) has the molecular formula C12H10N12O2S and a molecular weight of 386.36 g/mol. Its IUPAC name is 5,5-diazido-1-(5,5-diazidocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5,5-diazido-1-(5,5-diazidocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-1,3-diene
PubChem CID139647462
Molecular FormulaC12H10N12O2S
Molecular Weight386.36 g/mol
Exact Mass386.08
IUPAC Name5,5-diazido-1-(5,5-diazidocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-1,3-diene
SMILES[N-]=[N+]=NC1(N=[N+]=[N-])C=CC=C(S(=O)(=O)C2=CC=CC(N=[N+]=[N-])(N=[N+]=[N-])C2)C1
InChIInChI=1S/C12H10N12O2S/c13-21-17-11(18-22-14)5-1-3-9(7-11)27(25,26)10-4-2-6-12(8-10,19-23-15)20-24-16/h1-6H,7-8H2
InChIKeyBXHYYXXWHVPQQT-UHFFFAOYSA-N
XLogP4.72
TPSA229.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-diazido-1-(5,5-diazidocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-1,3-diene?
The IUPAC name of 5,5-diazido-1-(5,5-diazidocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-1,3-diene (CID 139647462) is 5,5-diazido-1-(5,5-diazidocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 5,5-diazido-1-(5,5-diazidocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-1,3-diene?
The canonical SMILES for 5,5-diazido-1-(5,5-diazidocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-1,3-diene is [N-]=[N+]=NC1(N=[N+]=[N-])C=CC=C(S(=O)(=O)C2=CC=CC(N=[N+]=[N-])(N=[N+]=[N-])C2)C1.
What is the InChIKey of 5,5-diazido-1-(5,5-diazidocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-1,3-diene?
The InChIKey is BXHYYXXWHVPQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N12O2S/c13-21-17-11(18-22-14)5-1-3-9(7-11)27(25,26)10-4-2-6-12(8-10,19-23-15)20-24-16/h1-6H,7-8H2.
What are the key properties of 5,5-diazido-1-(5,5-diazidocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-1,3-diene?
5,5-diazido-1-(5,5-diazidocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-1,3-diene has a molecular weight of 386.36 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diazido-1-(5,5-diazidocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 139647462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).