5-nitrobenzene-1,2,3,4-tetradiazonium;trifluoromethylbenzene;tetratetrafluoroborate

C13H6B4F19N9O2 — CID 157133952

IUPAC5-nitrobenzene-1,2,3,4-tetradiazonium;trifluoromethylbenzene;tetratetrafluoroborate
SMILESFC(F)(F)c1ccccc1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.N#[N+]c1cc([N+](=O)[O-])c([N+]#N)c([N+]#N)c1[N+]#N
InChIInChI=1S/C7H5F3.C6HN9O2.4BF4/c8-7(9,10)6-4-2-1-3-5-6;7-11-2-1-3(15(16)17)5(13-9)6(14-10)4(2)12-8;4*2-1(3,4)5/h1-5H;1H;;;;/q;+4;4*-1
InChIKeyAJKBCIXPFWKKMV-UHFFFAOYSA-N
MW724.46 g/mol
LogP11.44
Rot. Bonds1

About 5-nitrobenzene-1,2,3,4-tetradiazonium;trifluoromethylbenzene;tetratetrafluoroborate

5-nitrobenzene-1,2,3,4-tetradiazonium;trifluoromethylbenzene;tetratetrafluoroborate (PubChem CID 157133952) has the molecular formula C13H6B4F19N9O2 and a molecular weight of 724.46 g/mol. Its IUPAC name is 5-nitrobenzene-1,2,3,4-tetradiazonium;trifluoromethylbenzene;tetratetrafluoroborate.

Molecular Properties

Compound Name5-nitrobenzene-1,2,3,4-tetradiazonium;trifluoromethylbenzene;tetratetrafluoroborate
PubChem CID157133952
Molecular FormulaC13H6B4F19N9O2
Molecular Weight724.46 g/mol
Exact Mass725.07
IUPAC Name5-nitrobenzene-1,2,3,4-tetradiazonium;trifluoromethylbenzene;tetratetrafluoroborate
SMILESFC(F)(F)c1ccccc1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.N#[N+]c1cc([N+](=O)[O-])c([N+]#N)c([N+]#N)c1[N+]#N
InChIInChI=1S/C7H5F3.C6HN9O2.4BF4/c8-7(9,10)6-4-2-1-3-5-6;7-11-2-1-3(15(16)17)5(13-9)6(14-10)4(2)12-8;4*2-1(3,4)5/h1-5H;1H;;;;/q;+4;4*-1
InChIKeyAJKBCIXPFWKKMV-UHFFFAOYSA-N
XLogP11.44
TPSA155.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.46
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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

2,4-difluoro-5-nitrobenzenediazonium tetrafluoroborate
CID 82972697
hydrazine;nitric acid;trifluoromethylbenzene
CID 174887362
2-nitro-4-(2-phenylpropan-2-yl)benzenediazonium chloride
CID 14204964
2,4-dinitro-6-(trifluoromethyl)benzenediazonium
CID 56974236
2,4-difluoro-5-nitrobenzenediazonium
CID 82972698
1-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 22625277
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
4-hydroxy-2-nitrobenzenediazonium
CID 56925690
4-fluoro-2-nitrobenzenediazonium
CID 10352853
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
3-nitro-2,6-bis[3-(trifluoromethyl)phenyl]pyridine
CID 134618277
phosphane;trifluoromethylbenzene
CID 175486194

Frequently Asked Questions

What is the IUPAC name of 5-nitrobenzene-1,2,3,4-tetradiazonium;trifluoromethylbenzene;tetratetrafluoroborate?
The IUPAC name of 5-nitrobenzene-1,2,3,4-tetradiazonium;trifluoromethylbenzene;tetratetrafluoroborate (CID 157133952) is 5-nitrobenzene-1,2,3,4-tetradiazonium;trifluoromethylbenzene;tetratetrafluoroborate.
What is the SMILES notation for 5-nitrobenzene-1,2,3,4-tetradiazonium;trifluoromethylbenzene;tetratetrafluoroborate?
The canonical SMILES for 5-nitrobenzene-1,2,3,4-tetradiazonium;trifluoromethylbenzene;tetratetrafluoroborate is FC(F)(F)c1ccccc1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.N#[N+]c1cc([N+](=O)[O-])c([N+]#N)c([N+]#N)c1[N+]#N.
What is the InChIKey of 5-nitrobenzene-1,2,3,4-tetradiazonium;trifluoromethylbenzene;tetratetrafluoroborate?
The InChIKey is AJKBCIXPFWKKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3.C6HN9O2.4BF4/c8-7(9,10)6-4-2-1-3-5-6;7-11-2-1-3(15(16)17)5(13-9)6(14-10)4(2)12-8;4*2-1(3,4)5/h1-5H;1H;;;;/q;+4;4*-1.
What are the key properties of 5-nitrobenzene-1,2,3,4-tetradiazonium;trifluoromethylbenzene;tetratetrafluoroborate?
5-nitrobenzene-1,2,3,4-tetradiazonium;trifluoromethylbenzene;tetratetrafluoroborate has a molecular weight of 724.46 g/mol, XLogP of 11.44, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitrobenzene-1,2,3,4-tetradiazonium;trifluoromethylbenzene;tetratetrafluoroborate is sourced from PubChem (CID 157133952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).