14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)disulfanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene

C24H28N2O12S2 — CID 10507791

IUPAC14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)disulfanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
SMILESO=[N+]([O-])c1cc2c(cc1SSc1cc3c(cc1[N+](=O)[O-])OCCOCCOCCO3)OCCOCCOCCO2
InChIInChI=1S/C24H28N2O12S2/c27-25(28)17-13-19-21(37-11-7-33-3-1-31-5-9-35-19)15-23(17)39-40-24-16-22-20(14-18(24)26(29)30)36-10-6-32-2-4-34-8-12-38-22/h13-16H,1-12H2
InChIKeyVZWMXOOROOWUPR-UHFFFAOYSA-N
MW600.62 g/mol
LogP3.91
Rot. Bonds5

About 14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)disulfanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene

14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)disulfanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene (PubChem CID 10507791) has the molecular formula C24H28N2O12S2 and a molecular weight of 600.62 g/mol. Its IUPAC name is 14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)disulfanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene.

Molecular Properties

Compound Name14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)disulfanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
PubChem CID10507791
Molecular FormulaC24H28N2O12S2
Molecular Weight600.62 g/mol
Exact Mass600.11
IUPAC Name14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)disulfanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
SMILESO=[N+]([O-])c1cc2c(cc1SSc1cc3c(cc1[N+](=O)[O-])OCCOCCOCCO3)OCCOCCOCCO2
InChIInChI=1S/C24H28N2O12S2/c27-25(28)17-13-19-21(37-11-7-33-3-1-31-5-9-35-19)15-23(17)39-40-24-16-22-20(14-18(24)26(29)30)36-10-6-32-2-4-34-8-12-38-22/h13-16H,1-12H2
InChIKeyVZWMXOOROOWUPR-UHFFFAOYSA-N
XLogP3.91
TPSA160.12 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.62
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)disulfanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene?
The IUPAC name of 14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)disulfanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene (CID 10507791) is 14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)disulfanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene.
What is the SMILES notation for 14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)disulfanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene?
The canonical SMILES for 14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)disulfanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene is O=[N+]([O-])c1cc2c(cc1SSc1cc3c(cc1[N+](=O)[O-])OCCOCCOCCO3)OCCOCCOCCO2.
What is the InChIKey of 14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)disulfanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene?
The InChIKey is VZWMXOOROOWUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O12S2/c27-25(28)17-13-19-21(37-11-7-33-3-1-31-5-9-35-19)15-23(17)39-40-24-16-22-20(14-18(24)26(29)30)36-10-6-32-2-4-34-8-12-38-22/h13-16H,1-12H2.
What are the key properties of 14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)disulfanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene?
14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)disulfanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene has a molecular weight of 600.62 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)disulfanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene is sourced from PubChem (CID 10507791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).