N-[(E)-(3,3-diphenyl-2-benzothiophen-1-ylidene)amino]-2,4-dinitroaniline

C26H18N4O4S — CID 6165490

IUPACN-[(E)-(3,3-diphenyl-2-benzothiophen-1-ylidene)amino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C2/SC(c3ccccc3)(c3ccccc3)c3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C26H18N4O4S/c31-29(32)20-15-16-23(24(17-20)30(33)34)27-28-25-21-13-7-8-14-22(21)26(35-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17,27H/b28-25+
InChIKeyCEWFBBJGGANJLM-AZPGRJICSA-N
MW482.52 g/mol
LogP6.32
Rot. Bonds6

About N-[(E)-(3,3-diphenyl-2-benzothiophen-1-ylidene)amino]-2,4-dinitroaniline

N-[(E)-(3,3-diphenyl-2-benzothiophen-1-ylidene)amino]-2,4-dinitroaniline (PubChem CID 6165490) has the molecular formula C26H18N4O4S and a molecular weight of 482.52 g/mol. Its IUPAC name is N-[(E)-(3,3-diphenyl-2-benzothiophen-1-ylidene)amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-(3,3-diphenyl-2-benzothiophen-1-ylidene)amino]-2,4-dinitroaniline
PubChem CID6165490
Molecular FormulaC26H18N4O4S
Molecular Weight482.52 g/mol
Exact Mass482.10
IUPAC NameN-[(E)-(3,3-diphenyl-2-benzothiophen-1-ylidene)amino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C2/SC(c3ccccc3)(c3ccccc3)c3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C26H18N4O4S/c31-29(32)20-15-16-23(24(17-20)30(33)34)27-28-25-21-13-7-8-14-22(21)26(35-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17,27H/b28-25+
InChIKeyCEWFBBJGGANJLM-AZPGRJICSA-N
XLogP6.32
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.52
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-[(2,4-dinitrophenyl)hydrazinylidene]-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazol-2-one
CID 3089481
2,4-dinitro-N-[(10-oxothioxanthen-9-ylidene)amino]aniline
CID 10982424
N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline
CID 5379027
9-[(2,4-dinitrophenyl)hydrazinylidene]fluorene-2,4-diol
CID 135962076
N-[(E)-benzo[7]annulen-5-ylideneamino]-2,4-dinitroaniline
CID 90470398
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418
benzene;(2,4-dinitrophenyl)hydrazine
CID 159646359
N-[(E)-[(2S)-2-(chloromethyl)-2-phenylcyclopentylidene]amino]-2,4-dinitroaniline
CID 139042153
N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012
trans-(1R,2R)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylic acid
CID 124866719
trans-(1S,2S,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylate
CID 7335896
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,3-diphenyl-2-benzothiophen-1-ylidene)amino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-(3,3-diphenyl-2-benzothiophen-1-ylidene)amino]-2,4-dinitroaniline (CID 6165490) is N-[(E)-(3,3-diphenyl-2-benzothiophen-1-ylidene)amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-(3,3-diphenyl-2-benzothiophen-1-ylidene)amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-(3,3-diphenyl-2-benzothiophen-1-ylidene)amino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(N/N=C2/SC(c3ccccc3)(c3ccccc3)c3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-(3,3-diphenyl-2-benzothiophen-1-ylidene)amino]-2,4-dinitroaniline?
The InChIKey is CEWFBBJGGANJLM-AZPGRJICSA-N. The full InChI is InChI=1S/C26H18N4O4S/c31-29(32)20-15-16-23(24(17-20)30(33)34)27-28-25-21-13-7-8-14-22(21)26(35-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17,27H/b28-25+.
What are the key properties of N-[(E)-(3,3-diphenyl-2-benzothiophen-1-ylidene)amino]-2,4-dinitroaniline?
N-[(E)-(3,3-diphenyl-2-benzothiophen-1-ylidene)amino]-2,4-dinitroaniline has a molecular weight of 482.52 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,3-diphenyl-2-benzothiophen-1-ylidene)amino]-2,4-dinitroaniline is sourced from PubChem (CID 6165490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).