2,4,6-trinitro-N-[4-[4-(2,4,6-trinitroanilino)phenyl]sulfonylphenyl]aniline

C24H14N8O14S — CID 4532741

IUPAC2,4,6-trinitro-N-[4-[4-(2,4,6-trinitroanilino)phenyl]sulfonylphenyl]aniline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(S(=O)(=O)c3ccc(Nc4c([N+](=O)[O-])cc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H14N8O14S/c33-27(34)15-9-19(29(37)38)23(20(10-15)30(39)40)25-13-1-5-17(6-2-13)47(45,46)18-7-3-14(4-8-18)26-24-21(31(41)42)11-16(28(35)36)12-22(24)32(43)44/h1-12,25-26H
InChIKeyUVKHBEXPZGDPBX-UHFFFAOYSA-N
MW670.48 g/mol
LogP5.46
Rot. Bonds12

About 2,4,6-trinitro-N-[4-[4-(2,4,6-trinitroanilino)phenyl]sulfonylphenyl]aniline

2,4,6-trinitro-N-[4-[4-(2,4,6-trinitroanilino)phenyl]sulfonylphenyl]aniline (PubChem CID 4532741) has the molecular formula C24H14N8O14S and a molecular weight of 670.48 g/mol. Its IUPAC name is 2,4,6-trinitro-N-[4-[4-(2,4,6-trinitroanilino)phenyl]sulfonylphenyl]aniline.

Molecular Properties

Compound Name2,4,6-trinitro-N-[4-[4-(2,4,6-trinitroanilino)phenyl]sulfonylphenyl]aniline
PubChem CID4532741
Molecular FormulaC24H14N8O14S
Molecular Weight670.48 g/mol
Exact Mass670.04
IUPAC Name2,4,6-trinitro-N-[4-[4-(2,4,6-trinitroanilino)phenyl]sulfonylphenyl]aniline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(S(=O)(=O)c3ccc(Nc4c([N+](=O)[O-])cc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H14N8O14S/c33-27(34)15-9-19(29(37)38)23(20(10-15)30(39)40)25-13-1-5-17(6-2-13)47(45,46)18-7-3-14(4-8-18)26-24-21(31(41)42)11-16(28(35)36)12-22(24)32(43)44/h1-12,25-26H
InChIKeyUVKHBEXPZGDPBX-UHFFFAOYSA-N
XLogP5.46
TPSA317.04 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.48
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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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Related Compounds

C.I. Acid Orange 3
CID 5284435
Benzenesulfonic acid, 3,3'-[sulfonylbis[(2-nitro-4,1-phenylene)imino]]bis[6-(phenylamino)-, sodium salt (1:2)
CID 6454704
5-((2,4-Dinitrophenyl)amino)-2-(phenylamino)benzenesulfonic acid
CID 3344848
4-(Methylthio)-N-picrylaniline
CID 291923
4-[2,4-Dinitro-5-(4-sulfoanilino)anilino]benzenesulfonic acid
CID 155521535
Benzenamine, 4-((chloromethyl)sulfonyl)-2-nitro-N-(4-((4-nitrophenyl)thio)phenyl)-
CID 42050
Benzenamine, 4-((chloromethyl)sulfonyl)-2-nitro-N-(4-((4-nitrophenyl)sulfinyl)phenyl)-
CID 42051
Benzenamine, 4,4'-thiobis(N-(4-((chloromethyl)sulfonyl)-2-nitrophenyl)-
CID 42052
Benzenesulfonic acid, 4-[2-[4-[(2-nitrophenyl)amino]phenyl]diazenyl]-, sodium salt (1:1)
CID 171770
Benzenesulfonic acid, 4-(2,4-dinitroanilino)-
CID 20165486
C18H13N4NaO7S
CID 101593277
4-(2,4-Dinitroanilino)benzenesulfonamide
CID 5112325

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trinitro-N-[4-[4-(2,4,6-trinitroanilino)phenyl]sulfonylphenyl]aniline?
The IUPAC name of 2,4,6-trinitro-N-[4-[4-(2,4,6-trinitroanilino)phenyl]sulfonylphenyl]aniline (CID 4532741) is 2,4,6-trinitro-N-[4-[4-(2,4,6-trinitroanilino)phenyl]sulfonylphenyl]aniline.
What is the SMILES notation for 2,4,6-trinitro-N-[4-[4-(2,4,6-trinitroanilino)phenyl]sulfonylphenyl]aniline?
The canonical SMILES for 2,4,6-trinitro-N-[4-[4-(2,4,6-trinitroanilino)phenyl]sulfonylphenyl]aniline is O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(S(=O)(=O)c3ccc(Nc4c([N+](=O)[O-])cc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4,6-trinitro-N-[4-[4-(2,4,6-trinitroanilino)phenyl]sulfonylphenyl]aniline?
The InChIKey is UVKHBEXPZGDPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N8O14S/c33-27(34)15-9-19(29(37)38)23(20(10-15)30(39)40)25-13-1-5-17(6-2-13)47(45,46)18-7-3-14(4-8-18)26-24-21(31(41)42)11-16(28(35)36)12-22(24)32(43)44/h1-12,25-26H.
What are the key properties of 2,4,6-trinitro-N-[4-[4-(2,4,6-trinitroanilino)phenyl]sulfonylphenyl]aniline?
2,4,6-trinitro-N-[4-[4-(2,4,6-trinitroanilino)phenyl]sulfonylphenyl]aniline has a molecular weight of 670.48 g/mol, XLogP of 5.46, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trinitro-N-[4-[4-(2,4,6-trinitroanilino)phenyl]sulfonylphenyl]aniline is sourced from PubChem (CID 4532741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).