bis(2,4,6-trinitrophenyl)diazene

C12H4N8O12 — CID 519640

IUPACbis(2,4,6-trinitrophenyl)diazene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(/N=N/c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C12H4N8O12/c21-15(22)5-1-7(17(25)26)11(8(2-5)18(27)28)13-14-12-9(19(29)30)3-6(16(23)24)4-10(12)20(31)32/h1-4H/b14-13+
InChIKeyPSDIVOYKWCKHLG-BUHFOSPRSA-N
MW452.21 g/mol
LogP3.55
Rot. Bonds8

About bis(2,4,6-trinitrophenyl)diazene

bis(2,4,6-trinitrophenyl)diazene (PubChem CID 519640) has the molecular formula C12H4N8O12 and a molecular weight of 452.21 g/mol. Its IUPAC name is bis(2,4,6-trinitrophenyl)diazene.

Molecular Properties

Compound Namebis(2,4,6-trinitrophenyl)diazene
PubChem CID519640
Molecular FormulaC12H4N8O12
Molecular Weight452.21 g/mol
Exact Mass451.99
IUPAC Namebis(2,4,6-trinitrophenyl)diazene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(/N=N/c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C12H4N8O12/c21-15(22)5-1-7(17(25)26)11(8(2-5)18(27)28)13-14-12-9(19(29)30)3-6(16(23)24)4-10(12)20(31)32/h1-4H/b14-13+
InChIKeyPSDIVOYKWCKHLG-BUHFOSPRSA-N
XLogP3.55
TPSA283.56 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.21
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 bis(2,4,6-trinitrophenyl)diazene?
The IUPAC name of bis(2,4,6-trinitrophenyl)diazene (CID 519640) is bis(2,4,6-trinitrophenyl)diazene.
What is the SMILES notation for bis(2,4,6-trinitrophenyl)diazene?
The canonical SMILES for bis(2,4,6-trinitrophenyl)diazene is O=[N+]([O-])c1cc([N+](=O)[O-])c(/N=N/c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of bis(2,4,6-trinitrophenyl)diazene?
The InChIKey is PSDIVOYKWCKHLG-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H4N8O12/c21-15(22)5-1-7(17(25)26)11(8(2-5)18(27)28)13-14-12-9(19(29)30)3-6(16(23)24)4-10(12)20(31)32/h1-4H/b14-13+.
What are the key properties of bis(2,4,6-trinitrophenyl)diazene?
bis(2,4,6-trinitrophenyl)diazene has a molecular weight of 452.21 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4,6-trinitrophenyl)diazene is sourced from PubChem (CID 519640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).