N-ethyl-N-[2-[1-[2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl]-4-[(4-nitrophenyl)diazenyl]aniline

C52H46N8O6 — CID 102574187

IUPACN-ethyl-N-[2-[1-[2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl]-4-[(4-nitrophenyl)diazenyl]aniline
SMILESCCN(CCOc1ccc2ccccc2c1-c1c(OCCN(CC)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)ccc2ccccc12)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C52H46N8O6/c1-3-57(43-23-15-39(16-24-43)53-55-41-19-27-45(28-20-41)59(61)62)33-35-65-49-31-13-37-9-5-7-11-47(37)51(49)52-48-12-8-6-10-38(48)14-32-50(52)66-36-34-58(4-2)44-25-17-40(18-26-44)54-56-42-21-29-46(30-22-42)60(63)64/h5-32H,3-4,33-36H2,1-2H3/b55-53+,56-54+
InChIKeyRXTHPHAXFXONFY-DSZBTAPASA-N
MW878.99 g/mol
LogP14.12
Rot. Bonds19

About N-ethyl-N-[2-[1-[2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl]-4-[(4-nitrophenyl)diazenyl]aniline

N-ethyl-N-[2-[1-[2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl]-4-[(4-nitrophenyl)diazenyl]aniline (PubChem CID 102574187) has the molecular formula C52H46N8O6 and a molecular weight of 878.99 g/mol. Its IUPAC name is N-ethyl-N-[2-[1-[2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl]-4-[(4-nitrophenyl)diazenyl]aniline.

Molecular Properties

Compound NameN-ethyl-N-[2-[1-[2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl]-4-[(4-nitrophenyl)diazenyl]aniline
PubChem CID102574187
Molecular FormulaC52H46N8O6
Molecular Weight878.99 g/mol
Exact Mass878.35
IUPAC NameN-ethyl-N-[2-[1-[2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl]-4-[(4-nitrophenyl)diazenyl]aniline
SMILESCCN(CCOc1ccc2ccccc2c1-c1c(OCCN(CC)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)ccc2ccccc12)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C52H46N8O6/c1-3-57(43-23-15-39(16-24-43)53-55-41-19-27-45(28-20-41)59(61)62)33-35-65-49-31-13-37-9-5-7-11-47(37)51(49)52-48-12-8-6-10-38(48)14-32-50(52)66-36-34-58(4-2)44-25-17-40(18-26-44)54-56-42-21-29-46(30-22-42)60(63)64/h5-32H,3-4,33-36H2,1-2H3/b55-53+,56-54+
InChIKeyRXTHPHAXFXONFY-DSZBTAPASA-N
XLogP14.12
TPSA160.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.99
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate
CID 90992353
N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-(2-prop-2-enoxyethyl)aniline
CID 102365331
4-[(E)-2-[4-[2-[1-[2-[2-[4-[(E)-2-(4-cyanophenyl)ethenyl]-N-ethylanilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl-ethylamino]phenyl]ethenyl]benzonitrile
CID 101494496
2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione
CID 174243339
N-[2-(2,5-dinitrophenoxy)ethyl]-N-ethylaniline
CID 11131353
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]acetaldehyde
CID 10913969
2-[[4-[ethyl(2-phenoxyethyl)amino]phenyl]diazenyl]-5-nitrothiophene-3-carbonitrile
CID 15333610
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl prop-2-enoate
CID 158565238
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 6733604
N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-(2,2,2-trifluoroethyl)aniline
CID 71367494
methyl 2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethylamino]acetate
CID 11069071

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[1-[2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl]-4-[(4-nitrophenyl)diazenyl]aniline?
The IUPAC name of N-ethyl-N-[2-[1-[2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl]-4-[(4-nitrophenyl)diazenyl]aniline (CID 102574187) is N-ethyl-N-[2-[1-[2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl]-4-[(4-nitrophenyl)diazenyl]aniline.
What is the SMILES notation for N-ethyl-N-[2-[1-[2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl]-4-[(4-nitrophenyl)diazenyl]aniline?
The canonical SMILES for N-ethyl-N-[2-[1-[2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl]-4-[(4-nitrophenyl)diazenyl]aniline is CCN(CCOc1ccc2ccccc2c1-c1c(OCCN(CC)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)ccc2ccccc12)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-ethyl-N-[2-[1-[2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl]-4-[(4-nitrophenyl)diazenyl]aniline?
The InChIKey is RXTHPHAXFXONFY-DSZBTAPASA-N. The full InChI is InChI=1S/C52H46N8O6/c1-3-57(43-23-15-39(16-24-43)53-55-41-19-27-45(28-20-41)59(61)62)33-35-65-49-31-13-37-9-5-7-11-47(37)51(49)52-48-12-8-6-10-38(48)14-32-50(52)66-36-34-58(4-2)44-25-17-40(18-26-44)54-56-42-21-29-46(30-22-42)60(63)64/h5-32H,3-4,33-36H2,1-2H3/b55-53+,56-54+.
What are the key properties of N-ethyl-N-[2-[1-[2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl]-4-[(4-nitrophenyl)diazenyl]aniline?
N-ethyl-N-[2-[1-[2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl]-4-[(4-nitrophenyl)diazenyl]aniline has a molecular weight of 878.99 g/mol, XLogP of 14.12, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[1-[2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl]-4-[(4-nitrophenyl)diazenyl]aniline is sourced from PubChem (CID 102574187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).