N-(benzhydrylideneamino)-2,4-dinitroaniline

C38H28N8O8 — CID 139071012

IUPACN-(benzhydrylideneamino)-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(NN=C(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1.O=[N+]([O-])c1ccc(NN=C(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/2C19H14N4O4/c2*24-22(25)16-11-12-17(18(13-16)23(26)27)20-21-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h2*1-13,20H
InChIKeyFMRANKLESBYTLV-UHFFFAOYSA-N
MW724.69 g/mol
LogP8.73
Rot. Bonds12

About N-(benzhydrylideneamino)-2,4-dinitroaniline

N-(benzhydrylideneamino)-2,4-dinitroaniline (PubChem CID 139071012) has the molecular formula C38H28N8O8 and a molecular weight of 724.69 g/mol. Its IUPAC name is N-(benzhydrylideneamino)-2,4-dinitroaniline.

Molecular Properties

Compound NameN-(benzhydrylideneamino)-2,4-dinitroaniline
PubChem CID139071012
Molecular FormulaC38H28N8O8
Molecular Weight724.69 g/mol
Exact Mass724.20
IUPAC NameN-(benzhydrylideneamino)-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(NN=C(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1.O=[N+]([O-])c1ccc(NN=C(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/2C19H14N4O4/c2*24-22(25)16-11-12-17(18(13-16)23(26)27)20-21-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h2*1-13,20H
InChIKeyFMRANKLESBYTLV-UHFFFAOYSA-N
XLogP8.73
TPSA221.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.69
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
5-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135832505
2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223
(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6306782
N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline
CID 134094248
N-[(Z)-(2-diazo-1-phenylethylidene)amino]-2,4-dinitroaniline
CID 134094258
[4-[C-(4-acetyloxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenyl] acetate
CID 10874466
N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline
CID 6036510
(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-5-phenylpentan-2-ol
CID 5369580
4-[(Z)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]piperidin-4-ol
CID 143553064
2,4-dinitro-N-[(E)-1-phenylbutan-2-ylideneamino]aniline
CID 5385748
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675

Frequently Asked Questions

What is the IUPAC name of N-(benzhydrylideneamino)-2,4-dinitroaniline?
The IUPAC name of N-(benzhydrylideneamino)-2,4-dinitroaniline (CID 139071012) is N-(benzhydrylideneamino)-2,4-dinitroaniline.
What is the SMILES notation for N-(benzhydrylideneamino)-2,4-dinitroaniline?
The canonical SMILES for N-(benzhydrylideneamino)-2,4-dinitroaniline is O=[N+]([O-])c1ccc(NN=C(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1.O=[N+]([O-])c1ccc(NN=C(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(benzhydrylideneamino)-2,4-dinitroaniline?
The InChIKey is FMRANKLESBYTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H14N4O4/c2*24-22(25)16-11-12-17(18(13-16)23(26)27)20-21-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h2*1-13,20H.
What are the key properties of N-(benzhydrylideneamino)-2,4-dinitroaniline?
N-(benzhydrylideneamino)-2,4-dinitroaniline has a molecular weight of 724.69 g/mol, XLogP of 8.73, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzhydrylideneamino)-2,4-dinitroaniline is sourced from PubChem (CID 139071012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).