2,3,6,7,10,11-hexamethoxy-1,5,9-trinitrotriphenylene

C24H21N3O12 — CID 134943537

IUPAC2,3,6,7,10,11-hexamethoxy-1,5,9-trinitrotriphenylene
SMILESCOc1cc2c(c([N+](=O)[O-])c1OC)c1cc(OC)c(OC)c([N+](=O)[O-])c1c1cc(OC)c(OC)c([N+](=O)[O-])c21
InChIInChI=1S/C24H21N3O12/c1-34-13-7-10-16(19(25(28)29)22(13)37-4)11-8-14(35-2)24(39-6)21(27(32)33)18(11)12-9-15(36-3)23(38-5)20(17(10)12)26(30)31/h7-9H,1-6H3
InChIKeyATVRUZHAFYWCAQ-UHFFFAOYSA-N
MW543.44 g/mol
LogP4.92
Rot. Bonds9

About 2,3,6,7,10,11-hexamethoxy-1,5,9-trinitrotriphenylene

2,3,6,7,10,11-hexamethoxy-1,5,9-trinitrotriphenylene (PubChem CID 134943537) has the molecular formula C24H21N3O12 and a molecular weight of 543.44 g/mol. Its IUPAC name is 2,3,6,7,10,11-hexamethoxy-1,5,9-trinitrotriphenylene.

Molecular Properties

Compound Name2,3,6,7,10,11-hexamethoxy-1,5,9-trinitrotriphenylene
PubChem CID134943537
Molecular FormulaC24H21N3O12
Molecular Weight543.44 g/mol
Exact Mass543.11
IUPAC Name2,3,6,7,10,11-hexamethoxy-1,5,9-trinitrotriphenylene
SMILESCOc1cc2c(c([N+](=O)[O-])c1OC)c1cc(OC)c(OC)c([N+](=O)[O-])c1c1cc(OC)c(OC)c([N+](=O)[O-])c21
InChIInChI=1S/C24H21N3O12/c1-34-13-7-10-16(19(25(28)29)22(13)37-4)11-8-14(35-2)24(39-6)21(27(32)33)18(11)12-9-15(36-3)23(38-5)20(17(10)12)26(30)31/h7-9H,1-6H3
InChIKeyATVRUZHAFYWCAQ-UHFFFAOYSA-N
XLogP4.92
TPSA184.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.44
LogP ≤ 54.92
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,3,6,7,10,11-hexamethoxy-1,5,9-trinitrotriphenylene 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 2,3,6,7,10,11-hexamethoxy-1,5,9-trinitrotriphenylene?
The IUPAC name of 2,3,6,7,10,11-hexamethoxy-1,5,9-trinitrotriphenylene (CID 134943537) is 2,3,6,7,10,11-hexamethoxy-1,5,9-trinitrotriphenylene.
What is the SMILES notation for 2,3,6,7,10,11-hexamethoxy-1,5,9-trinitrotriphenylene?
The canonical SMILES for 2,3,6,7,10,11-hexamethoxy-1,5,9-trinitrotriphenylene is COc1cc2c(c([N+](=O)[O-])c1OC)c1cc(OC)c(OC)c([N+](=O)[O-])c1c1cc(OC)c(OC)c([N+](=O)[O-])c21.
What is the InChIKey of 2,3,6,7,10,11-hexamethoxy-1,5,9-trinitrotriphenylene?
The InChIKey is ATVRUZHAFYWCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O12/c1-34-13-7-10-16(19(25(28)29)22(13)37-4)11-8-14(35-2)24(39-6)21(27(32)33)18(11)12-9-15(36-3)23(38-5)20(17(10)12)26(30)31/h7-9H,1-6H3.
What are the key properties of 2,3,6,7,10,11-hexamethoxy-1,5,9-trinitrotriphenylene?
2,3,6,7,10,11-hexamethoxy-1,5,9-trinitrotriphenylene has a molecular weight of 543.44 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7,10,11-hexamethoxy-1,5,9-trinitrotriphenylene is sourced from PubChem (CID 134943537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).