3,5-dinitro-2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine

C17H7N11O16 — CID 14597089

IUPAC3,5-dinitro-2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2nc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])c([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C17H7N11O16/c29-21(30)6-1-8(23(33)34)14(9(2-6)24(35)36)18-16-12(27(41)42)5-13(28(43)44)17(20-16)19-15-10(25(37)38)3-7(22(31)32)4-11(15)26(39)40/h1-5H,(H2,18,19,20)
InChIKeyYSSXHRVRZWIAKV-UHFFFAOYSA-N
MW621.30 g/mol
LogP3.83
Rot. Bonds12

About 3,5-dinitro-2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine

3,5-dinitro-2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine (PubChem CID 14597089) has the molecular formula C17H7N11O16 and a molecular weight of 621.30 g/mol. Its IUPAC name is 3,5-dinitro-2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine.

Molecular Properties

Compound Name3,5-dinitro-2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine
PubChem CID14597089
Molecular FormulaC17H7N11O16
Molecular Weight621.30 g/mol
Exact Mass621.01
IUPAC Name3,5-dinitro-2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2nc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])c([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C17H7N11O16/c29-21(30)6-1-8(23(33)34)14(9(2-6)24(35)36)18-16-12(27(41)42)5-13(28(43)44)17(20-16)19-15-10(25(37)38)3-7(22(31)32)4-11(15)26(39)40/h1-5H,(H2,18,19,20)
InChIKeyYSSXHRVRZWIAKV-UHFFFAOYSA-N
XLogP3.83
TPSA382.07 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.30
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'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 3,5-dinitro-2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine?
The IUPAC name of 3,5-dinitro-2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine (CID 14597089) is 3,5-dinitro-2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine.
What is the SMILES notation for 3,5-dinitro-2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine?
The canonical SMILES for 3,5-dinitro-2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine is O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2nc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])c([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine?
The InChIKey is YSSXHRVRZWIAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7N11O16/c29-21(30)6-1-8(23(33)34)14(9(2-6)24(35)36)18-16-12(27(41)42)5-13(28(43)44)17(20-16)19-15-10(25(37)38)3-7(22(31)32)4-11(15)26(39)40/h1-5H,(H2,18,19,20).
What are the key properties of 3,5-dinitro-2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine?
3,5-dinitro-2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine has a molecular weight of 621.30 g/mol, XLogP of 3.83, 12 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine is sourced from PubChem (CID 14597089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).