3-[[di(propan-2-yl)amino]-[3-[N-ethyl-4-[[4-[[4-nitro-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]anilino]propoxy]phosphanyl]oxypropanenitrile

C56H87As2N8O12P — CID 59467556

IUPAC3-[[di(propan-2-yl)amino]-[3-[N-ethyl-4-[[4-[[4-nitro-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]anilino]propoxy]phosphanyl]oxypropanenitrile
SMILESCCN(CCCOP(OCCC#N)N(C(C)C)C(C)C)c1ccc(/N=N/c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3[As]34(OC(C)(C)C(C)(C)O3)OC(C)(C)C(C)(C)O4)cc2[As]23(OC(C)(C)C(C)(C)O2)OC(C)(C)C(C)(C)O3)cc1
InChIInChI=1S/C56H87As2N8O12P/c1-22-64(34-24-36-70-79(69-35-23-33-59)65(39(2)3)40(4)5)43-28-25-41(26-29-43)60-62-47-31-27-42(37-45(47)57(71-49(6,7)50(8,9)72-57)73-51(10,11)52(12,13)74-57)61-63-48-32-30-44(66(67)68)38-46(48)58(75-53(14,15)54(16,17)76-58)77-55(18,19)56(20,21)78-58/h25-32,37-40H,22-24,34-36H2,1-21H3/b62-60+,63-61+
InChIKeyCAOFADBEEHKGBD-ZNNNLQEISA-N
MW1245.17 g/mol
LogP13.54
Rot. Bonds20

About 3-[[di(propan-2-yl)amino]-[3-[N-ethyl-4-[[4-[[4-nitro-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]anilino]propoxy]phosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[3-[N-ethyl-4-[[4-[[4-nitro-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]anilino]propoxy]phosphanyl]oxypropanenitrile (PubChem CID 59467556) has the molecular formula C56H87As2N8O12P and a molecular weight of 1245.17 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[3-[N-ethyl-4-[[4-[[4-nitro-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]anilino]propoxy]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-[3-[N-ethyl-4-[[4-[[4-nitro-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]anilino]propoxy]phosphanyl]oxypropanenitrile
PubChem CID59467556
Molecular FormulaC56H87As2N8O12P
Molecular Weight1245.17 g/mol
Exact Mass1244.46
IUPAC Name3-[[di(propan-2-yl)amino]-[3-[N-ethyl-4-[[4-[[4-nitro-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]anilino]propoxy]phosphanyl]oxypropanenitrile
SMILESCCN(CCCOP(OCCC#N)N(C(C)C)C(C)C)c1ccc(/N=N/c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3[As]34(OC(C)(C)C(C)(C)O3)OC(C)(C)C(C)(C)O4)cc2[As]23(OC(C)(C)C(C)(C)O2)OC(C)(C)C(C)(C)O3)cc1
InChIInChI=1S/C56H87As2N8O12P/c1-22-64(34-24-36-70-79(69-35-23-33-59)65(39(2)3)40(4)5)43-28-25-41(26-29-43)60-62-47-31-27-42(37-45(47)57(71-49(6,7)50(8,9)72-57)73-51(10,11)52(12,13)74-57)61-63-48-32-30-44(66(67)68)38-46(48)58(75-53(14,15)54(16,17)76-58)77-55(18,19)56(20,21)78-58/h25-32,37-40H,22-24,34-36H2,1-21H3/b62-60+,63-61+
InChIKeyCAOFADBEEHKGBD-ZNNNLQEISA-N
XLogP13.54
TPSA215.15 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001245.17
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-[[di(propan-2-yl)amino]-[3-[N-ethyl-4-[[4-[[4-nitro-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]anilino]propoxy]phosphanyl]oxypropanenitrile with MolForge

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Related Compounds

4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-nitrobenzonitrile
CID 71327840
(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidine-1-carboxylic acid
CID 20605716
3-[N-ethyl-4-[(5-nitro-1H-indazol-3-yl)diazenyl]anilino]propanenitrile
CID 136734306
3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]propan-1-ol
CID 122210485
2-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]diazenyl]-5-nitrobenzonitrile
CID 122595725
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium acetate
CID 21149635
N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-(2-prop-2-enoxyethyl)aniline
CID 102365331
3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 46852394
4-[(2-chloro-4-nitrophenyl)diazenyl]-N,N-bis(2-methoxyethyl)aniline
CID 71320186
5-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]-2-methylidenepentanoic acid
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3-[4-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethoxy]phenyl]-2-methylpropanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[3-[N-ethyl-4-[[4-[[4-nitro-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]anilino]propoxy]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[di(propan-2-yl)amino]-[3-[N-ethyl-4-[[4-[[4-nitro-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]anilino]propoxy]phosphanyl]oxypropanenitrile (CID 59467556) is 3-[[di(propan-2-yl)amino]-[3-[N-ethyl-4-[[4-[[4-nitro-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]anilino]propoxy]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[3-[N-ethyl-4-[[4-[[4-nitro-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]anilino]propoxy]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-[3-[N-ethyl-4-[[4-[[4-nitro-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]anilino]propoxy]phosphanyl]oxypropanenitrile is CCN(CCCOP(OCCC#N)N(C(C)C)C(C)C)c1ccc(/N=N/c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3[As]34(OC(C)(C)C(C)(C)O3)OC(C)(C)C(C)(C)O4)cc2[As]23(OC(C)(C)C(C)(C)O2)OC(C)(C)C(C)(C)O3)cc1.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-[3-[N-ethyl-4-[[4-[[4-nitro-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]anilino]propoxy]phosphanyl]oxypropanenitrile?
The InChIKey is CAOFADBEEHKGBD-ZNNNLQEISA-N. The full InChI is InChI=1S/C56H87As2N8O12P/c1-22-64(34-24-36-70-79(69-35-23-33-59)65(39(2)3)40(4)5)43-28-25-41(26-29-43)60-62-47-31-27-42(37-45(47)57(71-49(6,7)50(8,9)72-57)73-51(10,11)52(12,13)74-57)61-63-48-32-30-44(66(67)68)38-46(48)58(75-53(14,15)54(16,17)76-58)77-55(18,19)56(20,21)78-58/h25-32,37-40H,22-24,34-36H2,1-21H3/b62-60+,63-61+.
What are the key properties of 3-[[di(propan-2-yl)amino]-[3-[N-ethyl-4-[[4-[[4-nitro-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]anilino]propoxy]phosphanyl]oxypropanenitrile?
3-[[di(propan-2-yl)amino]-[3-[N-ethyl-4-[[4-[[4-nitro-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]anilino]propoxy]phosphanyl]oxypropanenitrile has a molecular weight of 1245.17 g/mol, XLogP of 13.54, 20 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-[3-[N-ethyl-4-[[4-[[4-nitro-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]anilino]propoxy]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 59467556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).