2-(1H-imidazol-2-yl)-1H-imidazole;bis(2,4,6-trinitrophenol)

C18H12N10O14 — CID 71349505

IUPAC2-(1H-imidazol-2-yl)-1H-imidazole;bis(2,4,6-trinitrophenol)
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.c1c[nH]c(-c2ncc[nH]2)n1
InChIInChI=1S/C6H6N4.2C6H3N3O7/c1-2-8-5(7-1)6-9-3-4-10-6;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-4H,(H,7,8)(H,9,10);2*1-2,10H
InChIKeyGSLGORKZVCDXOL-UHFFFAOYSA-N
MW592.35 g/mol
LogP3.03
Rot. Bonds7

About 2-(1H-imidazol-2-yl)-1H-imidazole;bis(2,4,6-trinitrophenol)

2-(1H-imidazol-2-yl)-1H-imidazole;bis(2,4,6-trinitrophenol) (PubChem CID 71349505) has the molecular formula C18H12N10O14 and a molecular weight of 592.35 g/mol. Its IUPAC name is 2-(1H-imidazol-2-yl)-1H-imidazole;bis(2,4,6-trinitrophenol).

Molecular Properties

Compound Name2-(1H-imidazol-2-yl)-1H-imidazole;bis(2,4,6-trinitrophenol)
PubChem CID71349505
Molecular FormulaC18H12N10O14
Molecular Weight592.35 g/mol
Exact Mass592.05
IUPAC Name2-(1H-imidazol-2-yl)-1H-imidazole;bis(2,4,6-trinitrophenol)
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.c1c[nH]c(-c2ncc[nH]2)n1
InChIInChI=1S/C6H6N4.2C6H3N3O7/c1-2-8-5(7-1)6-9-3-4-10-6;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-4H,(H,7,8)(H,9,10);2*1-2,10H
InChIKeyGSLGORKZVCDXOL-UHFFFAOYSA-N
XLogP3.03
TPSA356.66 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.35
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-(1H-imidazol-2-yl)-1H-imidazole;bis(2,4,6-trinitrophenol) 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

cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
CID 87277719
CID 87277719
titanium;2,4,6-trinitrophenol
CID 175328132
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
2-(4-methyl-2-nitrophenyl)-1H-imidazole
CID 67618498
1H-benzimidazole;2,4,6-trinitrophenol
CID 71363503
pyridin-2-amine;2,4,6-trinitrophenol
CID 54605967
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-yl)-1H-imidazole;bis(2,4,6-trinitrophenol)?
The IUPAC name of 2-(1H-imidazol-2-yl)-1H-imidazole;bis(2,4,6-trinitrophenol) (CID 71349505) is 2-(1H-imidazol-2-yl)-1H-imidazole;bis(2,4,6-trinitrophenol).
What is the SMILES notation for 2-(1H-imidazol-2-yl)-1H-imidazole;bis(2,4,6-trinitrophenol)?
The canonical SMILES for 2-(1H-imidazol-2-yl)-1H-imidazole;bis(2,4,6-trinitrophenol) is O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.c1c[nH]c(-c2ncc[nH]2)n1.
What is the InChIKey of 2-(1H-imidazol-2-yl)-1H-imidazole;bis(2,4,6-trinitrophenol)?
The InChIKey is GSLGORKZVCDXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4.2C6H3N3O7/c1-2-8-5(7-1)6-9-3-4-10-6;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-4H,(H,7,8)(H,9,10);2*1-2,10H.
What are the key properties of 2-(1H-imidazol-2-yl)-1H-imidazole;bis(2,4,6-trinitrophenol)?
2-(1H-imidazol-2-yl)-1H-imidazole;bis(2,4,6-trinitrophenol) has a molecular weight of 592.35 g/mol, XLogP of 3.03, 7 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-yl)-1H-imidazole;bis(2,4,6-trinitrophenol) is sourced from PubChem (CID 71349505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).