ethyl-[4-[[4-(N-ethylanilino)phenyl]-[4-isocyano-5-(N-(2-nitrophenyl)anilino)-3-phenylthiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium

C52H42N5O2S+ — CID 140781825

IUPACethyl-[4-[[4-(N-ethylanilino)phenyl]-[4-isocyano-5-(N-(2-nitrophenyl)anilino)-3-phenylthiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium
SMILES[C-]#[N+]c1c(N(c2ccccc2)c2ccccc2[N+](=O)[O-])sc(C(=C2C=CC(=[N+](CC)c3ccccc3)C=C2)c2ccc(N(CC)c3ccccc3)cc2)c1-c1ccccc1
InChIInChI=1S/C52H42N5O2S/c1-4-54(41-22-12-7-13-23-41)43-34-30-39(31-35-43)48(40-32-36-44(37-33-40)55(5-2)42-24-14-8-15-25-42)51-49(38-20-10-6-11-21-38)50(53-3)52(60-51)56(45-26-16-9-17-27-45)46-28-18-19-29-47(46)57(58)59/h6-37H,4-5H2,1-2H3/q+1
InChIKeyXOEKWOBPKODLFD-UHFFFAOYSA-N
MW801.01 g/mol
LogP14.23
Rot. Bonds12

About ethyl-[4-[[4-(N-ethylanilino)phenyl]-[4-isocyano-5-(N-(2-nitrophenyl)anilino)-3-phenylthiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium

ethyl-[4-[[4-(N-ethylanilino)phenyl]-[4-isocyano-5-(N-(2-nitrophenyl)anilino)-3-phenylthiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium (PubChem CID 140781825) has the molecular formula C52H42N5O2S+ and a molecular weight of 801.01 g/mol. Its IUPAC name is ethyl-[4-[[4-(N-ethylanilino)phenyl]-[4-isocyano-5-(N-(2-nitrophenyl)anilino)-3-phenylthiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium.

Molecular Properties

Compound Nameethyl-[4-[[4-(N-ethylanilino)phenyl]-[4-isocyano-5-(N-(2-nitrophenyl)anilino)-3-phenylthiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium
PubChem CID140781825
Molecular FormulaC52H42N5O2S+
Molecular Weight801.01 g/mol
Exact Mass800.31
IUPAC Nameethyl-[4-[[4-(N-ethylanilino)phenyl]-[4-isocyano-5-(N-(2-nitrophenyl)anilino)-3-phenylthiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium
SMILES[C-]#[N+]c1c(N(c2ccccc2)c2ccccc2[N+](=O)[O-])sc(C(=C2C=CC(=[N+](CC)c3ccccc3)C=C2)c2ccc(N(CC)c3ccccc3)cc2)c1-c1ccccc1
InChIInChI=1S/C52H42N5O2S/c1-4-54(41-22-12-7-13-23-41)43-34-30-39(31-35-43)48(40-32-36-44(37-33-40)55(5-2)42-24-14-8-15-25-42)51-49(38-20-10-6-11-21-38)50(53-3)52(60-51)56(45-26-16-9-17-27-45)46-28-18-19-29-47(46)57(58)59/h6-37H,4-5H2,1-2H3/q+1
InChIKeyXOEKWOBPKODLFD-UHFFFAOYSA-N
XLogP14.23
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.01
LogP ≤ 514.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[5-(N,2-dimethylanilino)-4-isocyano-3-phenylthiophen-2-yl]-[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,6-dimethylphenyl)-ethylazanium;[4-[[5-(N-ethylanilino)-4-isocyano-3-phenylthiophen-2-yl]-[4-(N-methylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-phenylazanium;ethyl-[4-[[5-(N-ethylanilino)-4-isocyano-3-phenylthiophen-2-yl]-[4-(N-ethylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium;ethyl-[4-[[4-(N-ethylanilino)phenyl]-[4-isocyano-5-(N-methylanilino)-3-phenylthiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium;[4-[[5-(N-ethyl-2-methylanilino)-4-isocyano-3-phenylthiophen-2-yl]-[4-(N-methylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-phenylazanium;[4-[[5-(N-ethyl-2-nitroanilino)-4-isocyano-3-phenylthiophen-2-yl]-[4-(N-methylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-phenylazanium
CID 159702335
ethyl-[4-[[4-(N-ethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium
CID 159223784
[4-amino-2-(N-ethylanilino)-1,3-thiazol-5-yl]-(2-nitrophenyl)methanone
CID 174379384
3-(N-ethylanilino)-4-nitrobenzoic acid
CID 82769870
N-ethyl-5,5,8,8-tetramethyl-N-(2-nitrophenyl)-6,7-dihydronaphthalen-2-amine
CID 10713006
2-[[4-[phenyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(N-propylanilino)phenyl]methyl]benzenesulfonate
CID 162457938
[5-[bis[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]-3-cyano-4-phenylthiophen-2-ylidene]-ethyl-(2-nitrophenyl)azanium
CID 126539240
4-amino-N-ethyl-3-nitro-N-phenylbenzamide
CID 60650996
diethyl-[4-[[4-(N-ethylanilino)phenyl]-(4-oxochromen-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 69131411
[5-[bis[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]-3-cyano-4-phenylthiophen-2-ylidene]-(2-nitrophenyl)-phenylazanium
CID 126539583
2-nitro-N-phenyl-N-prop-2-enylaniline
CID 10967040
dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 135133875

Frequently Asked Questions

What is the IUPAC name of ethyl-[4-[[4-(N-ethylanilino)phenyl]-[4-isocyano-5-(N-(2-nitrophenyl)anilino)-3-phenylthiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium?
The IUPAC name of ethyl-[4-[[4-(N-ethylanilino)phenyl]-[4-isocyano-5-(N-(2-nitrophenyl)anilino)-3-phenylthiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium (CID 140781825) is ethyl-[4-[[4-(N-ethylanilino)phenyl]-[4-isocyano-5-(N-(2-nitrophenyl)anilino)-3-phenylthiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium.
What is the SMILES notation for ethyl-[4-[[4-(N-ethylanilino)phenyl]-[4-isocyano-5-(N-(2-nitrophenyl)anilino)-3-phenylthiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium?
The canonical SMILES for ethyl-[4-[[4-(N-ethylanilino)phenyl]-[4-isocyano-5-(N-(2-nitrophenyl)anilino)-3-phenylthiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium is [C-]#[N+]c1c(N(c2ccccc2)c2ccccc2[N+](=O)[O-])sc(C(=C2C=CC(=[N+](CC)c3ccccc3)C=C2)c2ccc(N(CC)c3ccccc3)cc2)c1-c1ccccc1.
What is the InChIKey of ethyl-[4-[[4-(N-ethylanilino)phenyl]-[4-isocyano-5-(N-(2-nitrophenyl)anilino)-3-phenylthiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium?
The InChIKey is XOEKWOBPKODLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42N5O2S/c1-4-54(41-22-12-7-13-23-41)43-34-30-39(31-35-43)48(40-32-36-44(37-33-40)55(5-2)42-24-14-8-15-25-42)51-49(38-20-10-6-11-21-38)50(53-3)52(60-51)56(45-26-16-9-17-27-45)46-28-18-19-29-47(46)57(58)59/h6-37H,4-5H2,1-2H3/q+1.
What are the key properties of ethyl-[4-[[4-(N-ethylanilino)phenyl]-[4-isocyano-5-(N-(2-nitrophenyl)anilino)-3-phenylthiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium?
ethyl-[4-[[4-(N-ethylanilino)phenyl]-[4-isocyano-5-(N-(2-nitrophenyl)anilino)-3-phenylthiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium has a molecular weight of 801.01 g/mol, XLogP of 14.23, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[4-[[4-(N-ethylanilino)phenyl]-[4-isocyano-5-(N-(2-nitrophenyl)anilino)-3-phenylthiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium is sourced from PubChem (CID 140781825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).