3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoselenazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzotellurazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethyl-8-nitrobenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid

C234H215N13O27SSeTe+6 — CID 162065217

IUPAC3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoselenazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzotellurazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethyl-8-nitrobenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
SMILESCC1(C)C(/C=C/C=C/C=C2\N(CCOC=O)c3c(c4ccccc4c4ccccc34)C2(C)C)=[N+](CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(/C=C/C=C/C=C2\N(CCOC=O)c3c(ccc4ccc([N+](=O)[O-])cc34)C2(C)C)=[N+](CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(=CC=CC=Cc2[se]c3ccccc3[n+]2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(=CC=CC=Cc2[te]c3ccccc3[n+]2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(=CC=CC=Cc2oc3ccccc3[n+]2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(=CC=CC=Cc2sc3ccccc3[n+]2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C47H42N2O4.C43H39N3O6.C36H32N2O5.C36H32N2O4S.C36H32N2O4Se.C36H32N2O4Te/c1-46(2)39(48(27-26-41(51)52)44-37-22-14-10-18-33(37)31-16-8-12-20-35(31)42(44)46)24-6-5-7-25-40-47(3,4)43-36-21-13-9-17-32(36)34-19-11-15-23-38(34)45(43)49(40)28-29-53-30-50;1-42(2)35-21-19-28-18-20-29(46(50)51)26-34(28)40(35)45(24-25-52-27-47)36(42)16-6-5-7-17-37-43(3,4)39-32-14-10-8-12-30(32)31-13-9-11-15-33(31)41(39)44(37)23-22-38(48)49;4*1-36(2)31(18-4-3-5-19-32-37(22-23-42-24-39)29-16-10-11-17-30(29)43-32)38(21-20-33(40)41)35-28-15-9-7-13-26(28)25-12-6-8-14-27(25)34(35)36/h5-25,30H,26-29H2,1-4H3;5-21,26-27H,22-25H2,1-4H3;4*3-19,24H,20-23H2,1-2H3/p+6
InChIKeyZAJHMLSDDJGYAD-UHFFFAOYSA-T
MW3879.98 g/mol
LogP46.09
Rot. Bonds61

About 3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoselenazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzotellurazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethyl-8-nitrobenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid

3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoselenazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzotellurazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethyl-8-nitrobenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid (PubChem CID 162065217) has the molecular formula C234H215N13O27SSeTe+6 and a molecular weight of 3879.98 g/mol. Its IUPAC name is 3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoselenazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzotellurazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethyl-8-nitrobenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoselenazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzotellurazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethyl-8-nitrobenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
PubChem CID162065217
Molecular FormulaC234H215N13O27SSeTe+6
Molecular Weight3879.98 g/mol
Exact Mass3880.38
IUPAC Name3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoselenazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzotellurazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethyl-8-nitrobenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
SMILESCC1(C)C(/C=C/C=C/C=C2\N(CCOC=O)c3c(c4ccccc4c4ccccc34)C2(C)C)=[N+](CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(/C=C/C=C/C=C2\N(CCOC=O)c3c(ccc4ccc([N+](=O)[O-])cc34)C2(C)C)=[N+](CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(=CC=CC=Cc2[se]c3ccccc3[n+]2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(=CC=CC=Cc2[te]c3ccccc3[n+]2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(=CC=CC=Cc2oc3ccccc3[n+]2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(=CC=CC=Cc2sc3ccccc3[n+]2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C47H42N2O4.C43H39N3O6.C36H32N2O5.C36H32N2O4S.C36H32N2O4Se.C36H32N2O4Te/c1-46(2)39(48(27-26-41(51)52)44-37-22-14-10-18-33(37)31-16-8-12-20-35(31)42(44)46)24-6-5-7-25-40-47(3,4)43-36-21-13-9-17-32(36)34-19-11-15-23-38(34)45(43)49(40)28-29-53-30-50;1-42(2)35-21-19-28-18-20-29(46(50)51)26-34(28)40(35)45(24-25-52-27-47)36(42)16-6-5-7-17-37-43(3,4)39-32-14-10-8-12-30(32)31-13-9-11-15-33(31)41(39)44(37)23-22-38(48)49;4*1-36(2)31(18-4-3-5-19-32-37(22-23-42-24-39)29-16-10-11-17-30(29)43-32)38(21-20-33(40)41)35-28-15-9-7-13-26(28)25-12-6-8-14-27(25)34(35)36/h5-25,30H,26-29H2,1-4H3;5-21,26-27H,22-25H2,1-4H3;4*3-19,24H,20-23H2,1-2H3/p+6
InChIKeyZAJHMLSDDJGYAD-UHFFFAOYSA-T
XLogP46.09
TPSA478.86 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds61
Heavy Atoms277
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003879.98
LogP ≤ 546.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoselenazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzotellurazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethyl-8-nitrobenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid with MolForge

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Related Compounds

2-[3-[3-Benzyl-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-1-phenyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoselenazol-3-ium;3-butyl-2-[3-[3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-nitroindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;carbanide;tris(cyclopenta-1,3-diene);1-cyclopenta-2,4-dien-1-yl-4-[1-hexyl-3-methyl-2-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenylindol-3-yl]butan-2-one;tris(iron(2+));bromide;chloride;hexafluorophosphate
CID 159127482
(2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-(4-nitrophenyl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;3-[2-(4-bromophenoxy)ethyl]-2-[(Z,3Z)-3-[3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-ylidene]-2-phenylsulfanylprop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;1-(2-cyclohexylethyl)-2-[3-[1-(2-cyclohexylethyl)-3,3-dimethyl-5-(trifluoromethoxy)indol-1-ium-2-yl]-2-methoxyprop-2-enylidene]-3,3,5-trimethylindole;2-[3-[3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]-2-(trifluoromethoxy)prop-2-enylidene]-1-[3-methyl-5-(trifluoromethyl)phenyl]-3H-benzo[g]indole;3-(2-methoxyethyl)-2-[(E,3E)-3-[3-(2-methoxyethyl)spiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium
CID 159144984
3-butyl-2-[3-[3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-nitroindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;carbanide;tris(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 3-[2-[(E,3Z)-3-[3-[(E)-but-2-enyl]-3-methyl-1H-indol-2-ylidene]prop-1-enyl]-3-methyl-5-(4-methylphenyl)-1-propylindol-1-ium-3-yl]propanoate;1-cyclopenta-2,4-dien-1-yl-4-[1-hexyl-3-methyl-2-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenylindol-3-yl]butan-2-one;tris(iron(2+));bromide;chloride;hexafluorophosphate
CID 161223954
(2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-(4-nitrophenyl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;1-[3,5-bis(trifluoromethyl)phenyl]-2-[3-[3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]-2-(trifluoromethoxy)prop-2-enylidene]-3,3-dimethylbenzo[g]indole;3-[2-(4-bromophenoxy)ethyl]-2-[(Z,3Z)-3-[3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-ylidene]-2-phenylsulfanylprop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;(2E)-1-(2-cyclohexylethyl)-2-[(Z)-3-[1-(2-cyclohexylethyl)-3,3-dimethyl-5-(trifluoromethoxy)indol-1-ium-2-yl]-2-methoxyprop-2-enylidene]-3,3-dimethyl-5-(trifluoromethoxy)indole;3-(2-methoxyethyl)-2-[(E,3E)-3-[3-(2-methoxyethyl)spiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium
CID 161862963
CID 162275100
CID 162275100
3-[2-[5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
CID 123504004
1,3-benzothiazole-2-carboxylate;1,3-benzoxazole-2-carboxylate;2,3-dimethyl-3H-benzo[f]indole-5-carboxylate;3,3-dimethylindole-2-carboxylate;1-methylindole-2-carboxylate;1,1,2,7-tetramethylbenzo[e]indole
CID 157066599
3-[3-benzyl-2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E)-5-[1,3-bis(2-formyloxyethyl)imidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-butyl-3-(2-formyloxyethyl)-4-methylimidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-pyrrol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid
CID 157108384
3-butyl-2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-3-chloropenta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole;bis((2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole);(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;bis(3-propyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole)
CID 157134098
CID 157136041
CID 157136041
Ethane;methane;2-methyl-1,3-benzothiazole;3-methyl-1,3-benzothiazole-2-thione;2-methyl-1,3-benzoxazole;3-methyl-1,3-benzoxazole-2-thione;2-methylisoindole-1,3-dithione;1-methylnaphthalene;2-methylnaphthalene;2-methyl-3-sulfanylideneisoindol-1-one
CID 157138781
3-[3-benzyl-2-[[1-(2-carboxyethyl)-5-cyano-3,3-dimethylindol-1-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[(2Z)-2-[1-[3-(2-carboxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]ethylidene]benzo[g][1,3]benzoxazol-3-yl]propanoic acid
CID 157199816

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoselenazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzotellurazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethyl-8-nitrobenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoselenazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzotellurazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethyl-8-nitrobenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid (CID 162065217) is 3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoselenazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzotellurazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethyl-8-nitrobenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoselenazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzotellurazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethyl-8-nitrobenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoselenazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzotellurazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethyl-8-nitrobenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid is CC1(C)C(/C=C/C=C/C=C2\N(CCOC=O)c3c(c4ccccc4c4ccccc34)C2(C)C)=[N+](CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(/C=C/C=C/C=C2\N(CCOC=O)c3c(ccc4ccc([N+](=O)[O-])cc34)C2(C)C)=[N+](CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(=CC=CC=Cc2[se]c3ccccc3[n+]2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(=CC=CC=Cc2[te]c3ccccc3[n+]2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(=CC=CC=Cc2oc3ccccc3[n+]2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(=CC=CC=Cc2sc3ccccc3[n+]2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoselenazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzotellurazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethyl-8-nitrobenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?
The InChIKey is ZAJHMLSDDJGYAD-UHFFFAOYSA-T. The full InChI is InChI=1S/C47H42N2O4.C43H39N3O6.C36H32N2O5.C36H32N2O4S.C36H32N2O4Se.C36H32N2O4Te/c1-46(2)39(48(27-26-41(51)52)44-37-22-14-10-18-33(37)31-16-8-12-20-35(31)42(44)46)24-6-5-7-25-40-47(3,4)43-36-21-13-9-17-32(36)34-19-11-15-23-38(34)45(43)49(40)28-29-53-30-50;1-42(2)35-21-19-28-18-20-29(46(50)51)26-34(28)40(35)45(24-25-52-27-47)36(42)16-6-5-7-17-37-43(3,4)39-32-14-10-8-12-30(32)31-13-9-11-15-33(31)41(39)44(37)23-22-38(48)49;4*1-36(2)31(18-4-3-5-19-32-37(22-23-42-24-39)29-16-10-11-17-30(29)43-32)38(21-20-33(40)41)35-28-15-9-7-13-26(28)25-12-6-8-14-27(25)34(35)36/h5-25,30H,26-29H2,1-4H3;5-21,26-27H,22-25H2,1-4H3;4*3-19,24H,20-23H2,1-2H3/p+6.
What are the key properties of 3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoselenazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzotellurazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethyl-8-nitrobenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?
3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoselenazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzotellurazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethyl-8-nitrobenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid has a molecular weight of 3879.98 g/mol, XLogP of 46.09, 61 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoselenazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzotellurazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethyl-8-nitrobenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 162065217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).