acetonitrile;tetrakis(bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene)

C42H19N65O40 — CID 139174895

IUPACacetonitrile;tetrakis(bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene)
SMILESCC#N.O=[N+]([O-])C(c1nc(-c2nonc2/N=N/c2nonc2-c2n[nH]c(C([N+](=O)[O-])[N+](=O)[O-])n2)n[nH]1)[N+](=O)[O-].O=[N+]([O-])C(c1nc(-c2nonc2/N=N/c2nonc2-c2n[nH]c(C([N+](=O)[O-])[N+](=O)[O-])n2)n[nH]1)[N+](=O)[O-].O=[N+]([O-])C(c1nc(-c2nonc2/N=N/c2nonc2-c2n[nH]c(C([N+](=O)[O-])[N+](=O)[O-])n2)n[nH]1)[N+](=O)[O-].O=[N+]([O-])C(c1nc(-c2nonc2/N=N/c2nonc2-c2n[nH]c(C([N+](=O)[O-])[N+](=O)[O-])n2)n[nH]1)[N+](=O)[O-]
InChIInChI=1S/4C10H4N16O10.C2H3N/c4*27-23(28)9(24(29)30)7-11-3(13-17-7)1-5(21-35-19-1)15-16-6-2(20-36-22-6)4-12-8(18-14-4)10(25(31)32)26(33)34;1-2-3/h4*9-10H,(H,11,13,17)(H,12,14,18);1H3/b4*16-15+;
InChIKeyGKPHWUPCDQYGRM-BFCPPNHHSA-N
MW2074.03 g/mol
LogP-1.30
Rot. Bonds40

About acetonitrile;tetrakis(bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene)

acetonitrile;tetrakis(bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene) (PubChem CID 139174895) has the molecular formula C42H19N65O40 and a molecular weight of 2074.03 g/mol. Its IUPAC name is acetonitrile;tetrakis(bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene).

Molecular Properties

Compound Nameacetonitrile;tetrakis(bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene)
PubChem CID139174895
Molecular FormulaC42H19N65O40
Molecular Weight2074.03 g/mol
Exact Mass2073.15
IUPAC Nameacetonitrile;tetrakis(bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene)
SMILESCC#N.O=[N+]([O-])C(c1nc(-c2nonc2/N=N/c2nonc2-c2n[nH]c(C([N+](=O)[O-])[N+](=O)[O-])n2)n[nH]1)[N+](=O)[O-].O=[N+]([O-])C(c1nc(-c2nonc2/N=N/c2nonc2-c2n[nH]c(C([N+](=O)[O-])[N+](=O)[O-])n2)n[nH]1)[N+](=O)[O-].O=[N+]([O-])C(c1nc(-c2nonc2/N=N/c2nonc2-c2n[nH]c(C([N+](=O)[O-])[N+](=O)[O-])n2)n[nH]1)[N+](=O)[O-].O=[N+]([O-])C(c1nc(-c2nonc2/N=N/c2nonc2-c2n[nH]c(C([N+](=O)[O-])[N+](=O)[O-])n2)n[nH]1)[N+](=O)[O-]
InChIInChI=1S/4C10H4N16O10.C2H3N/c4*27-23(28)9(24(29)30)7-11-3(13-17-7)1-5(21-35-19-1)15-16-6-2(20-36-22-6)4-12-8(18-14-4)10(25(31)32)26(33)34;1-2-3/h4*9-10H,(H,11,13,17)(H,12,14,18);1H3/b4*16-15+;
InChIKeyGKPHWUPCDQYGRM-BFCPPNHHSA-N
XLogP-1.30
TPSA1456.83 Ų
H-Bond Donors8
H-Bond Acceptors81
Rotatable Bonds40
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002074.03
LogP ≤ 5-1.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1081

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetonitrile;tetrakis(bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene
CID 139174896

Frequently Asked Questions

What is the IUPAC name of acetonitrile;tetrakis(bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene)?
The IUPAC name of acetonitrile;tetrakis(bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene) (CID 139174895) is acetonitrile;tetrakis(bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene).
What is the SMILES notation for acetonitrile;tetrakis(bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene)?
The canonical SMILES for acetonitrile;tetrakis(bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene) is CC#N.O=[N+]([O-])C(c1nc(-c2nonc2/N=N/c2nonc2-c2n[nH]c(C([N+](=O)[O-])[N+](=O)[O-])n2)n[nH]1)[N+](=O)[O-].O=[N+]([O-])C(c1nc(-c2nonc2/N=N/c2nonc2-c2n[nH]c(C([N+](=O)[O-])[N+](=O)[O-])n2)n[nH]1)[N+](=O)[O-].O=[N+]([O-])C(c1nc(-c2nonc2/N=N/c2nonc2-c2n[nH]c(C([N+](=O)[O-])[N+](=O)[O-])n2)n[nH]1)[N+](=O)[O-].O=[N+]([O-])C(c1nc(-c2nonc2/N=N/c2nonc2-c2n[nH]c(C([N+](=O)[O-])[N+](=O)[O-])n2)n[nH]1)[N+](=O)[O-].
What is the InChIKey of acetonitrile;tetrakis(bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene)?
The InChIKey is GKPHWUPCDQYGRM-BFCPPNHHSA-N. The full InChI is InChI=1S/4C10H4N16O10.C2H3N/c4*27-23(28)9(24(29)30)7-11-3(13-17-7)1-5(21-35-19-1)15-16-6-2(20-36-22-6)4-12-8(18-14-4)10(25(31)32)26(33)34;1-2-3/h4*9-10H,(H,11,13,17)(H,12,14,18);1H3/b4*16-15+;.
What are the key properties of acetonitrile;tetrakis(bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene)?
acetonitrile;tetrakis(bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene) has a molecular weight of 2074.03 g/mol, XLogP of -1.30, 40 rotatable bonds, 8 hydrogen bond donors, and 81 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;tetrakis(bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene) is sourced from PubChem (CID 139174895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).