4-[(4-amino-2,3,5,6-tetranitrophenyl)diazenyl]-2,3,5,6-tetranitroaniline

C12H4N12O16 — CID 90990770

IUPAC4-[(4-amino-2,3,5,6-tetranitrophenyl)diazenyl]-2,3,5,6-tetranitroaniline
SMILESNc1c([N+](=O)[O-])c([N+](=O)[O-])c(/N=N/c2c([N+](=O)[O-])c([N+](=O)[O-])c(N)c([N+](=O)[O-])c2[N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C12H4N12O16/c13-1-5(17(25)26)9(21(33)34)3(10(22(35)36)6(1)18(27)28)15-16-4-11(23(37)38)7(19(29)30)2(14)8(20(31)32)12(4)24(39)40/h13-14H2/b16-15+
InChIKeyDKERBBQJLPXSNC-FOCLMDBBSA-N
MW572.23 g/mol
LogP2.53
Rot. Bonds10

About 4-[(4-amino-2,3,5,6-tetranitrophenyl)diazenyl]-2,3,5,6-tetranitroaniline

4-[(4-amino-2,3,5,6-tetranitrophenyl)diazenyl]-2,3,5,6-tetranitroaniline (PubChem CID 90990770) has the molecular formula C12H4N12O16 and a molecular weight of 572.23 g/mol. Its IUPAC name is 4-[(4-amino-2,3,5,6-tetranitrophenyl)diazenyl]-2,3,5,6-tetranitroaniline.

Molecular Properties

Compound Name4-[(4-amino-2,3,5,6-tetranitrophenyl)diazenyl]-2,3,5,6-tetranitroaniline
PubChem CID90990770
Molecular FormulaC12H4N12O16
Molecular Weight572.23 g/mol
Exact Mass571.99
IUPAC Name4-[(4-amino-2,3,5,6-tetranitrophenyl)diazenyl]-2,3,5,6-tetranitroaniline
SMILESNc1c([N+](=O)[O-])c([N+](=O)[O-])c(/N=N/c2c([N+](=O)[O-])c([N+](=O)[O-])c(N)c([N+](=O)[O-])c2[N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C12H4N12O16/c13-1-5(17(25)26)9(21(33)34)3(10(22(35)36)6(1)18(27)28)15-16-4-11(23(37)38)7(19(29)30)2(14)8(20(31)32)12(4)24(39)40/h13-14H2/b16-15+
InChIKeyDKERBBQJLPXSNC-FOCLMDBBSA-N
XLogP2.53
TPSA421.88 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.23
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Tatb
CID 18286
1,3,5-Triazido-2,4,6-trinitrobenzene
CID 62844
Hexanitrobenzene
CID 12488953
2,2',4,4',6,6'-Hexanitroazobenzene
CID 519640
Pentanitroaniline
CID 11023554
Ar,ar,ar-trinitrobenzenetriamine
CID 6455494
1,2-Bis(2,4-dinitrophenyl)diazene
CID 125507400
2,3,5,6-Tetranitroso-1,4-dinitrobenzene
CID 56844161
2,4,6,2',4'-Pentanitroazobenzene
CID 12227625
4-Fluoro-2,3,5,6-tetranitroaniline
CID 13333990
3-Azido-2,4,5-trifluoro-6-nitroaniline
CID 53841138
1,3,5-Trinitro-2,4,6-trinitroaminobenzene
CID 20977656

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-2,3,5,6-tetranitrophenyl)diazenyl]-2,3,5,6-tetranitroaniline?
The IUPAC name of 4-[(4-amino-2,3,5,6-tetranitrophenyl)diazenyl]-2,3,5,6-tetranitroaniline (CID 90990770) is 4-[(4-amino-2,3,5,6-tetranitrophenyl)diazenyl]-2,3,5,6-tetranitroaniline.
What is the SMILES notation for 4-[(4-amino-2,3,5,6-tetranitrophenyl)diazenyl]-2,3,5,6-tetranitroaniline?
The canonical SMILES for 4-[(4-amino-2,3,5,6-tetranitrophenyl)diazenyl]-2,3,5,6-tetranitroaniline is Nc1c([N+](=O)[O-])c([N+](=O)[O-])c(/N=N/c2c([N+](=O)[O-])c([N+](=O)[O-])c(N)c([N+](=O)[O-])c2[N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 4-[(4-amino-2,3,5,6-tetranitrophenyl)diazenyl]-2,3,5,6-tetranitroaniline?
The InChIKey is DKERBBQJLPXSNC-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H4N12O16/c13-1-5(17(25)26)9(21(33)34)3(10(22(35)36)6(1)18(27)28)15-16-4-11(23(37)38)7(19(29)30)2(14)8(20(31)32)12(4)24(39)40/h13-14H2/b16-15+.
What are the key properties of 4-[(4-amino-2,3,5,6-tetranitrophenyl)diazenyl]-2,3,5,6-tetranitroaniline?
4-[(4-amino-2,3,5,6-tetranitrophenyl)diazenyl]-2,3,5,6-tetranitroaniline has a molecular weight of 572.23 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2,3,5,6-tetranitrophenyl)diazenyl]-2,3,5,6-tetranitroaniline is sourced from PubChem (CID 90990770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).