3-[(E)-2-[4-[(E)-2-(3-amino-2,4,6-trinitrophenyl)ethenyl]phenyl]ethenyl]-2,4,6-trinitroaniline

C22H14N8O12 — CID 90467879

IUPAC3-[(E)-2-[4-[(E)-2-(3-amino-2,4,6-trinitrophenyl)ethenyl]phenyl]ethenyl]-2,4,6-trinitroaniline
SMILESNc1c([N+](=O)[O-])cc([N+](=O)[O-])c(/C=C/c2ccc(/C=C/c3c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c3[N+](=O)[O-])cc2)c1[N+](=O)[O-]
InChIInChI=1S/C22H14N8O12/c23-19-17(27(35)36)9-15(25(31)32)13(21(19)29(39)40)7-5-11-1-2-12(4-3-11)6-8-14-16(26(33)34)10-18(28(37)38)20(24)22(14)30(41)42/h1-10H,23-24H2/b7-5+,8-6+
InChIKeyOUSBROBNJPITGE-KQQUZDAGSA-N
MW582.40 g/mol
LogP4.64
Rot. Bonds10

About 3-[(E)-2-[4-[(E)-2-(3-amino-2,4,6-trinitrophenyl)ethenyl]phenyl]ethenyl]-2,4,6-trinitroaniline

3-[(E)-2-[4-[(E)-2-(3-amino-2,4,6-trinitrophenyl)ethenyl]phenyl]ethenyl]-2,4,6-trinitroaniline (PubChem CID 90467879) has the molecular formula C22H14N8O12 and a molecular weight of 582.40 g/mol. Its IUPAC name is 3-[(E)-2-[4-[(E)-2-(3-amino-2,4,6-trinitrophenyl)ethenyl]phenyl]ethenyl]-2,4,6-trinitroaniline.

Molecular Properties

Compound Name3-[(E)-2-[4-[(E)-2-(3-amino-2,4,6-trinitrophenyl)ethenyl]phenyl]ethenyl]-2,4,6-trinitroaniline
PubChem CID90467879
Molecular FormulaC22H14N8O12
Molecular Weight582.40 g/mol
Exact Mass582.07
IUPAC Name3-[(E)-2-[4-[(E)-2-(3-amino-2,4,6-trinitrophenyl)ethenyl]phenyl]ethenyl]-2,4,6-trinitroaniline
SMILESNc1c([N+](=O)[O-])cc([N+](=O)[O-])c(/C=C/c2ccc(/C=C/c3c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c3[N+](=O)[O-])cc2)c1[N+](=O)[O-]
InChIInChI=1S/C22H14N8O12/c23-19-17(27(35)36)9-15(25(31)32)13(21(19)29(39)40)7-5-11-1-2-12(4-3-11)6-8-14-16(26(33)34)10-18(28(37)38)20(24)22(14)30(41)42/h1-10H,23-24H2/b7-5+,8-6+
InChIKeyOUSBROBNJPITGE-KQQUZDAGSA-N
XLogP4.64
TPSA310.88 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.40
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-chlorophenyl)ethenyl]-2,4,6-trinitroaniline
CID 141339597
4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]aniline
CID 59085127
5-[2-(4-hydroxyphenyl)ethenyl]-2,4,6-trinitrobenzene-1,3-diol
CID 172676316
2,4-bis[2-(2,4-dichlorophenyl)ethenyl]-1,3,5-trinitrobenzene
CID 141365640
5-[2-[4-[2-(4-aminophenyl)ethenyl]phenyl]ethenyl]-2-nitrobenzonitrile
CID 67930478
4-bromo-2-nitrobenzene-1,3-diamine
CID 75365891
4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 5376981
6-[2-(4-bromophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2941339
2-bromo-1,3,4,5-tetranitrobenzene
CID 13213783
4-[(E)-[(E)-(4-amino-3-nitrophenyl)methylidenehydrazinylidene]methyl]-2-nitroaniline
CID 139175508
N-(3-amino-2,4-dinitrophenyl)hydroxylamine
CID 4122102
4-methylsulfonyl-2,6-dinitroaniline
CID 3715196

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[4-[(E)-2-(3-amino-2,4,6-trinitrophenyl)ethenyl]phenyl]ethenyl]-2,4,6-trinitroaniline?
The IUPAC name of 3-[(E)-2-[4-[(E)-2-(3-amino-2,4,6-trinitrophenyl)ethenyl]phenyl]ethenyl]-2,4,6-trinitroaniline (CID 90467879) is 3-[(E)-2-[4-[(E)-2-(3-amino-2,4,6-trinitrophenyl)ethenyl]phenyl]ethenyl]-2,4,6-trinitroaniline.
What is the SMILES notation for 3-[(E)-2-[4-[(E)-2-(3-amino-2,4,6-trinitrophenyl)ethenyl]phenyl]ethenyl]-2,4,6-trinitroaniline?
The canonical SMILES for 3-[(E)-2-[4-[(E)-2-(3-amino-2,4,6-trinitrophenyl)ethenyl]phenyl]ethenyl]-2,4,6-trinitroaniline is Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(/C=C/c2ccc(/C=C/c3c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c3[N+](=O)[O-])cc2)c1[N+](=O)[O-].
What is the InChIKey of 3-[(E)-2-[4-[(E)-2-(3-amino-2,4,6-trinitrophenyl)ethenyl]phenyl]ethenyl]-2,4,6-trinitroaniline?
The InChIKey is OUSBROBNJPITGE-KQQUZDAGSA-N. The full InChI is InChI=1S/C22H14N8O12/c23-19-17(27(35)36)9-15(25(31)32)13(21(19)29(39)40)7-5-11-1-2-12(4-3-11)6-8-14-16(26(33)34)10-18(28(37)38)20(24)22(14)30(41)42/h1-10H,23-24H2/b7-5+,8-6+.
What are the key properties of 3-[(E)-2-[4-[(E)-2-(3-amino-2,4,6-trinitrophenyl)ethenyl]phenyl]ethenyl]-2,4,6-trinitroaniline?
3-[(E)-2-[4-[(E)-2-(3-amino-2,4,6-trinitrophenyl)ethenyl]phenyl]ethenyl]-2,4,6-trinitroaniline has a molecular weight of 582.40 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[4-[(E)-2-(3-amino-2,4,6-trinitrophenyl)ethenyl]phenyl]ethenyl]-2,4,6-trinitroaniline is sourced from PubChem (CID 90467879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).