1,2,3,4,5-pentanitro-6-(1-nitro-2-phenylethyl)benzene

C14H8N6O12 — CID 86737461

IUPAC1,2,3,4,5-pentanitro-6-(1-nitro-2-phenylethyl)benzene
SMILESO=[N+]([O-])c1c(C(Cc2ccccc2)[N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C14H8N6O12/c21-15(22)8(6-7-4-2-1-3-5-7)9-10(16(23)24)12(18(27)28)14(20(31)32)13(19(29)30)11(9)17(25)26/h1-5,8H,6H2
InChIKeyZASQDXIJRKCNQS-UHFFFAOYSA-N
MW452.25 g/mol
LogP2.79
Rot. Bonds9

About 1,2,3,4,5-pentanitro-6-(1-nitro-2-phenylethyl)benzene

1,2,3,4,5-pentanitro-6-(1-nitro-2-phenylethyl)benzene (PubChem CID 86737461) has the molecular formula C14H8N6O12 and a molecular weight of 452.25 g/mol. Its IUPAC name is 1,2,3,4,5-pentanitro-6-(1-nitro-2-phenylethyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentanitro-6-(1-nitro-2-phenylethyl)benzene
PubChem CID86737461
Molecular FormulaC14H8N6O12
Molecular Weight452.25 g/mol
Exact Mass452.02
IUPAC Name1,2,3,4,5-pentanitro-6-(1-nitro-2-phenylethyl)benzene
SMILESO=[N+]([O-])c1c(C(Cc2ccccc2)[N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C14H8N6O12/c21-15(22)8(6-7-4-2-1-3-5-7)9-10(16(23)24)12(18(27)28)14(20(31)32)13(19(29)30)11(9)17(25)26/h1-5,8H,6H2
InChIKeyZASQDXIJRKCNQS-UHFFFAOYSA-N
XLogP2.79
TPSA258.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.25
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1,2,3,4,5-pentanitro-6-(1-nitro-2-phenylethyl)benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentanitro-6-(1-nitro-2-phenylethyl)benzene?
The IUPAC name of 1,2,3,4,5-pentanitro-6-(1-nitro-2-phenylethyl)benzene (CID 86737461) is 1,2,3,4,5-pentanitro-6-(1-nitro-2-phenylethyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentanitro-6-(1-nitro-2-phenylethyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentanitro-6-(1-nitro-2-phenylethyl)benzene is O=[N+]([O-])c1c(C(Cc2ccccc2)[N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 1,2,3,4,5-pentanitro-6-(1-nitro-2-phenylethyl)benzene?
The InChIKey is ZASQDXIJRKCNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N6O12/c21-15(22)8(6-7-4-2-1-3-5-7)9-10(16(23)24)12(18(27)28)14(20(31)32)13(19(29)30)11(9)17(25)26/h1-5,8H,6H2.
What are the key properties of 1,2,3,4,5-pentanitro-6-(1-nitro-2-phenylethyl)benzene?
1,2,3,4,5-pentanitro-6-(1-nitro-2-phenylethyl)benzene has a molecular weight of 452.25 g/mol, XLogP of 2.79, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentanitro-6-(1-nitro-2-phenylethyl)benzene is sourced from PubChem (CID 86737461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).