4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(5-sulfopentyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid;6-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;3-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid

C183H193N10O29S7+3 — CID 158644495

IUPAC4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(5-sulfopentyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid;6-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;3-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid
SMILESCC1(C)C(/C=C/C2=C(SCCC(=O)O)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCCCCS(=O)(=O)O)c2ccc3ccccc3c21.CC1(C)C(/C=C/C2=C(SCCC(=O)O)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCCS(=O)(=O)O)c2ccccc21.CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCCC(=O)O)c2ccc3ccccc3c21.O=COc1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C50H58N2O8S3.C48H30N4O8.C43H48N2O5S.C42H54N2O8S3/c1-49(2)43(51(30-10-5-12-33-62(55,56)57)41-25-21-35-15-6-8-19-39(35)46(41)49)27-23-37-17-14-18-38(48(37)61-32-29-45(53)54)24-28-44-50(3,4)47-40-20-9-7-16-36(40)22-26-42(47)52(44)31-11-13-34-63(58,59)60;53-25-60-33-15-13-29(14-16-33)45-40-23-21-38(51-40)43(27-3-9-31(10-4-27)47(56)57)36-19-17-34(49-36)42(26-1-7-30(8-2-26)46(54)55)35-18-20-37(50-35)44(39-22-24-41(45)52-39)28-5-11-32(12-6-28)48(58)59;1-42(2)37(44(28-14-6-9-23-39(46)47)35-26-24-31-17-10-12-19-33(31)40(35)42)21-7-5-8-22-38-43(3,4)41-34-20-13-11-18-32(34)25-27-36(41)45(38)29-15-16-30-51(48,49)50;1-41(2)33-17-6-8-19-35(33)43(26-10-5-12-29-54(47,48)49)37(41)23-21-31-15-14-16-32(40(31)53-28-25-39(45)46)22-24-38-42(3,4)34-18-7-9-20-36(34)44(38)27-11-13-30-55(50,51)52/h6-9,15-16,19-28H,5,10-14,17-18,29-34H2,1-4H3,(H2-,53,54,55,56,57,58,59,60);1-25,49,52H,(H,54,55)(H,56,57)(H,58,59);5,7-8,10-13,17-22,24-27H,6,9,14-16,23,28-30H2,1-4H3,(H-,46,47,48,49,50);6-9,17-24H,5,10-16,25-30H2,1-4H3,(H2-,45,46,47,48,49,50,51,52)/p+3/b;42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-;;
InChIKeyIAUJAHVKZOHTEF-PBIIGUHOSA-Q
MW3221.07 g/mol
LogP38.93
Rot. Bonds59

About 4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(5-sulfopentyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid;6-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;3-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid

4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(5-sulfopentyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid;6-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;3-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid (PubChem CID 158644495) has the molecular formula C183H193N10O29S7+3 and a molecular weight of 3221.07 g/mol. Its IUPAC name is 4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(5-sulfopentyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid;6-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;3-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(5-sulfopentyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid;6-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;3-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid
PubChem CID158644495
Molecular FormulaC183H193N10O29S7+3
Molecular Weight3221.07 g/mol
Exact Mass3218.20
IUPAC Name4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(5-sulfopentyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid;6-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;3-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid
SMILESCC1(C)C(/C=C/C2=C(SCCC(=O)O)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCCCCS(=O)(=O)O)c2ccc3ccccc3c21.CC1(C)C(/C=C/C2=C(SCCC(=O)O)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCCS(=O)(=O)O)c2ccccc21.CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCCC(=O)O)c2ccc3ccccc3c21.O=COc1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C50H58N2O8S3.C48H30N4O8.C43H48N2O5S.C42H54N2O8S3/c1-49(2)43(51(30-10-5-12-33-62(55,56)57)41-25-21-35-15-6-8-19-39(35)46(41)49)27-23-37-17-14-18-38(48(37)61-32-29-45(53)54)24-28-44-50(3,4)47-40-20-9-7-16-36(40)22-26-42(47)52(44)31-11-13-34-63(58,59)60;53-25-60-33-15-13-29(14-16-33)45-40-23-21-38(51-40)43(27-3-9-31(10-4-27)47(56)57)36-19-17-34(49-36)42(26-1-7-30(8-2-26)46(54)55)35-18-20-37(50-35)44(39-22-24-41(45)52-39)28-5-11-32(12-6-28)48(58)59;1-42(2)37(44(28-14-6-9-23-39(46)47)35-26-24-31-17-10-12-19-33(31)40(35)42)21-7-5-8-22-38-43(3,4)41-34-20-13-11-18-32(34)25-27-36(41)45(38)29-15-16-30-51(48,49)50;1-41(2)33-17-6-8-19-35(33)43(26-10-5-12-29-54(47,48)49)37(41)23-21-31-15-14-16-32(40(31)53-28-25-39(45)46)22-24-38-42(3,4)34-18-7-9-20-36(34)44(38)27-11-13-30-55(50,51)52/h6-9,15-16,19-28H,5,10-14,17-18,29-34H2,1-4H3,(H2-,53,54,55,56,57,58,59,60);1-25,49,52H,(H,54,55)(H,56,57)(H,58,59);5,7-8,10-13,17-22,24-27H,6,9,14-16,23,28-30H2,1-4H3,(H-,46,47,48,49,50);6-9,17-24H,5,10-16,25-30H2,1-4H3,(H2-,45,46,47,48,49,50,51,52)/p+3/b;42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-;;
InChIKeyIAUJAHVKZOHTEF-PBIIGUHOSA-Q
XLogP38.93
TPSA598.06 Ų
H-Bond Donors13
H-Bond Acceptors25
Rotatable Bonds59
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003221.07
LogP ≤ 538.93
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(5-sulfopentyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid;6-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;3-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxylic acid;1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-7,7-diethyl-5,5-dimethyl-8-oxo-6,9-dihydrocarbazole-3-carboxamide;N-(1,1-dioxothiolan-3-yl)-7,7-diethyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6H-carbazole-3-carboxamide
CID 159095815
1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-7,7-dimethyl-8-oxospiro[6,9-dihydrocarbazole-5,1'-cyclopropane]-3-carboxamide;N-(1,1-dioxothiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carboxamide;9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carboxylic acid
CID 159346756
5,8-dimethyl-2,3,4,9-tetrahydro-1H-carbazol-3-ol;7,8-dimethyl-2,3,4,9-tetrahydro-1H-carbazol-3-ol;6-methoxy-2,3,4,9-tetrahydro-1H-carbazole;6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid;6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-ol;8-methoxy-1,3,4,5-tetrahydrothiopyrano[4,3-b]indole 2,2-dioxide;8-oxo-5,6,7,9-tetrahydrocarbazole-3-carboxylic acid;6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid
CID 159721593
N-[2-(dimethylamino)ethyl]-3-[(E)-2-[6-(2-oxopyrrolidin-1-yl)-3H-isoindol-1-yl]ethenyl]benzamide;N-[2-(dimethylamino)ethyl]-4-[(E)-2-[6-(2-oxopyrrolidin-1-yl)-3H-isoindol-1-yl]ethenyl]benzamide;2-[3-(1H-indol-2-yl)-1H-isoindol-5-yl]-1-methylidene-1,2-thiazolidine 1-oxide;(5R)-1-[3-(1H-indol-2-yl)-1H-isoindol-5-yl]-5-methylpyrrolidin-2-one;(5S)-1-[3-(1H-indol-2-yl)-1H-isoindol-5-yl]-5-methylpyrrolidin-2-one;1-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-isoindol-5-yl]pyrrolidin-2-one
CID 160031726
1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,1'-cyclopropane]-3-carboxamide;N-(1,1-dioxothiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxospiro[6,9-dihydrofluorene-7,1'-cyclopropane]-3-carboxamide;9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxospiro[6H-carbazole-7,1'-cyclopropane]-3-carboxylic acid
CID 160912771
6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[15-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-3,4,5,6-tetramethyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-20-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-10-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]butylsulfonylamino]propyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]hexanoic acid
CID 140773834

Frequently Asked Questions

What is the IUPAC name of 4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(5-sulfopentyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid;6-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;3-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid?
The IUPAC name of 4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(5-sulfopentyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid;6-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;3-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid (CID 158644495) is 4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(5-sulfopentyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid;6-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;3-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid.
What is the SMILES notation for 4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(5-sulfopentyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid;6-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;3-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid?
The canonical SMILES for 4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(5-sulfopentyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid;6-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;3-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid is CC1(C)C(/C=C/C2=C(SCCC(=O)O)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCCCCS(=O)(=O)O)c2ccc3ccccc3c21.CC1(C)C(/C=C/C2=C(SCCC(=O)O)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCCS(=O)(=O)O)c2ccccc21.CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCCC(=O)O)c2ccc3ccccc3c21.O=COc1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(5-sulfopentyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid;6-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;3-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid?
The InChIKey is IAUJAHVKZOHTEF-PBIIGUHOSA-Q. The full InChI is InChI=1S/C50H58N2O8S3.C48H30N4O8.C43H48N2O5S.C42H54N2O8S3/c1-49(2)43(51(30-10-5-12-33-62(55,56)57)41-25-21-35-15-6-8-19-39(35)46(41)49)27-23-37-17-14-18-38(48(37)61-32-29-45(53)54)24-28-44-50(3,4)47-40-20-9-7-16-36(40)22-26-42(47)52(44)31-11-13-34-63(58,59)60;53-25-60-33-15-13-29(14-16-33)45-40-23-21-38(51-40)43(27-3-9-31(10-4-27)47(56)57)36-19-17-34(49-36)42(26-1-7-30(8-2-26)46(54)55)35-18-20-37(50-35)44(39-22-24-41(45)52-39)28-5-11-32(12-6-28)48(58)59;1-42(2)37(44(28-14-6-9-23-39(46)47)35-26-24-31-17-10-12-19-33(31)40(35)42)21-7-5-8-22-38-43(3,4)41-34-20-13-11-18-32(34)25-27-36(41)45(38)29-15-16-30-51(48,49)50;1-41(2)33-17-6-8-19-35(33)43(26-10-5-12-29-54(47,48)49)37(41)23-21-31-15-14-16-32(40(31)53-28-25-39(45)46)22-24-38-42(3,4)34-18-7-9-20-36(34)44(38)27-11-13-30-55(50,51)52/h6-9,15-16,19-28H,5,10-14,17-18,29-34H2,1-4H3,(H2-,53,54,55,56,57,58,59,60);1-25,49,52H,(H,54,55)(H,56,57)(H,58,59);5,7-8,10-13,17-22,24-27H,6,9,14-16,23,28-30H2,1-4H3,(H-,46,47,48,49,50);6-9,17-24H,5,10-16,25-30H2,1-4H3,(H2-,45,46,47,48,49,50,51,52)/p+3/b;42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-;;.
What are the key properties of 4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(5-sulfopentyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid;6-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;3-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid?
4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(5-sulfopentyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid;6-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;3-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid has a molecular weight of 3221.07 g/mol, XLogP of 38.93, 59 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(5-sulfopentyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid;6-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;3-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(5-sulfopentyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid is sourced from PubChem (CID 158644495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).