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

C17H3N15O24 — CID 136726865

IUPAC3,5-dinitro-2-N,6-N-bis(2,3,4,5,6-pentanitrophenyl)pyridine-2,6-diamine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c2[N+](=O)[O-])nc1Nc1c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C17H3N15O24/c33-21(34)2-1-3(22(35)36)17(19-5-8(25(41)42)12(29(49)50)15(32(55)56)13(30(51)52)9(5)26(43)44)20-16(2)18-4-6(23(37)38)10(27(45)46)14(31(53)54)11(28(47)48)7(4)24(39)40/h1H,(H2,18,19,20)
InChIKeyROAXVEDUEYKQEB-UHFFFAOYSA-N
MW801.29 g/mol
LogP3.47
Rot. Bonds16

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

3,5-dinitro-2-N,6-N-bis(2,3,4,5,6-pentanitrophenyl)pyridine-2,6-diamine (PubChem CID 136726865) has the molecular formula C17H3N15O24 and a molecular weight of 801.29 g/mol. Its IUPAC name is 3,5-dinitro-2-N,6-N-bis(2,3,4,5,6-pentanitrophenyl)pyridine-2,6-diamine.

Molecular Properties

Compound Name3,5-dinitro-2-N,6-N-bis(2,3,4,5,6-pentanitrophenyl)pyridine-2,6-diamine
PubChem CID136726865
Molecular FormulaC17H3N15O24
Molecular Weight801.29 g/mol
Exact Mass800.95
IUPAC Name3,5-dinitro-2-N,6-N-bis(2,3,4,5,6-pentanitrophenyl)pyridine-2,6-diamine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c2[N+](=O)[O-])nc1Nc1c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C17H3N15O24/c33-21(34)2-1-3(22(35)36)17(19-5-8(25(41)42)12(29(49)50)15(32(55)56)13(30(51)52)9(5)26(43)44)20-16(2)18-4-6(23(37)38)10(27(45)46)14(31(53)54)11(28(47)48)7(4)24(39)40/h1H,(H2,18,19,20)
InChIKeyROAXVEDUEYKQEB-UHFFFAOYSA-N
XLogP3.47
TPSA554.63 Ų
H-Bond Donors2
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.29
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1027

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(2,3,4,5,6-pentanitrophenyl)pyridine-2,6-diamine?
The IUPAC name of 3,5-dinitro-2-N,6-N-bis(2,3,4,5,6-pentanitrophenyl)pyridine-2,6-diamine (CID 136726865) is 3,5-dinitro-2-N,6-N-bis(2,3,4,5,6-pentanitrophenyl)pyridine-2,6-diamine.
What is the SMILES notation for 3,5-dinitro-2-N,6-N-bis(2,3,4,5,6-pentanitrophenyl)pyridine-2,6-diamine?
The canonical SMILES for 3,5-dinitro-2-N,6-N-bis(2,3,4,5,6-pentanitrophenyl)pyridine-2,6-diamine is O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c2[N+](=O)[O-])nc1Nc1c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 3,5-dinitro-2-N,6-N-bis(2,3,4,5,6-pentanitrophenyl)pyridine-2,6-diamine?
The InChIKey is ROAXVEDUEYKQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H3N15O24/c33-21(34)2-1-3(22(35)36)17(19-5-8(25(41)42)12(29(49)50)15(32(55)56)13(30(51)52)9(5)26(43)44)20-16(2)18-4-6(23(37)38)10(27(45)46)14(31(53)54)11(28(47)48)7(4)24(39)40/h1H,(H2,18,19,20).
What are the key properties of 3,5-dinitro-2-N,6-N-bis(2,3,4,5,6-pentanitrophenyl)pyridine-2,6-diamine?
3,5-dinitro-2-N,6-N-bis(2,3,4,5,6-pentanitrophenyl)pyridine-2,6-diamine has a molecular weight of 801.29 g/mol, XLogP of 3.47, 16 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-2-N,6-N-bis(2,3,4,5,6-pentanitrophenyl)pyridine-2,6-diamine is sourced from PubChem (CID 136726865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).