3-[(2Z)-2-[(2E,4E)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-formyloxyethyl)phenanthro[9,10-d]imidazol-1-yl]propanoic acid;3-[2-[5-[1-(2-formyloxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)benzo[f][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-[3-(2-formyloxyethyl)-1-methylphenanthro[9,10-d]imidazol-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)-8-nitrobenzo[g][1,3]benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid

C256H223N15O29S3+6 — CID 159182261

IUPAC3-[(2Z)-2-[(2E,4E)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-formyloxyethyl)phenanthro[9,10-d]imidazol-1-yl]propanoic acid;3-[2-[5-[1-(2-formyloxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)benzo[f][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-[3-(2-formyloxyethyl)-1-methylphenanthro[9,10-d]imidazol-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)-8-nitrobenzo[g][1,3]benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-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/Sc3c(c4ccccc4c4ccccc34)N2CCOC=O)=[N+](CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(/C=C/C=C/C=C2\N(CCOC=O)c3c(c4ccccc4c4ccccc34)N2CCC(=O)O)=[N+](CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(=CC=CC=Cc2oc3cc4ccccc4cc3[n+]2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(=CC=CC=Cc2sc3c4cc([N+](=O)[O-])ccc4ccc3[n+]2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(=CC=CC=Cc2sc3ccc4ccccc4c3[n+]2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.CN1/C(=C/C=C/C=C/C2=[N+](CCC(=O)O)c3c(c4ccccc4c4ccccc34)C2(C)C)N(CCOC=O)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C47H41N3O6.C45H39N3O4.C44H36N2O4S.C40H33N3O6S.C40H34N2O5.C40H34N2O4S/c1-47(2)39(48(26-24-41(52)53)44-36-19-11-7-15-32(36)31-14-6-10-18-35(31)43(44)47)22-4-3-5-23-40-49(27-25-42(54)55)45-37-20-12-8-16-33(37)34-17-9-13-21-38(34)46(45)50(40)28-29-56-30-51;1-45(2)38(47(26-25-40(50)51)42-35-20-12-8-16-31(35)30-15-7-11-19-34(30)41(42)45)23-5-4-6-24-39-46(3)43-36-21-13-9-17-32(36)33-18-10-14-22-37(33)44(43)48(39)27-28-52-29-49;1-44(2)37(45(25-24-39(48)49)41-34-19-11-7-15-30(34)29-14-6-10-18-33(29)40(41)44)22-4-3-5-23-38-46(26-27-50-28-47)42-35-20-12-8-16-31(35)32-17-9-13-21-36(32)43(42)51-38;1-40(2)34(42(21-20-36(45)46)38-31-13-9-7-11-29(31)28-10-6-8-12-30(28)37(38)40)14-4-3-5-15-35-41(22-23-49-25-44)33-19-17-26-16-18-27(43(47)48)24-32(26)39(33)50-35;1-40(2)35(42(21-20-37(44)45)39-32-17-11-9-15-30(32)29-14-8-10-16-31(29)38(39)40)18-4-3-5-19-36-41(22-23-46-26-43)33-24-27-12-6-7-13-28(27)25-34(33)47-36;1-40(2)34(41(23-22-36(44)45)39-32-17-11-9-15-30(32)29-14-8-10-16-31(29)37(39)40)18-4-3-5-19-35-42(24-25-46-26-43)38-28-13-7-6-12-27(28)20-21-33(38)47-35/h3-23,30H,24-29H2,1-2H3,(H-,52,53,54,55);4-24,29H,25-28H2,1-3H3;3-23,28H,24-27H2,1-2H3;3-19,24-25H,20-23H2,1-2H3;3-19,24-26H,20-23H2,1-2H3;3-21,26H,22-25H2,1-2H3/p+6
InChIKeyKNAYGPRQBXEMRG-UHFFFAOYSA-T
MW4069.88 g/mol
LogP53.28
Rot. Bonds64

About 3-[(2Z)-2-[(2E,4E)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-formyloxyethyl)phenanthro[9,10-d]imidazol-1-yl]propanoic acid;3-[2-[5-[1-(2-formyloxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)benzo[f][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-[3-(2-formyloxyethyl)-1-methylphenanthro[9,10-d]imidazol-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)-8-nitrobenzo[g][1,3]benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid

3-[(2Z)-2-[(2E,4E)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-formyloxyethyl)phenanthro[9,10-d]imidazol-1-yl]propanoic acid;3-[2-[5-[1-(2-formyloxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)benzo[f][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-[3-(2-formyloxyethyl)-1-methylphenanthro[9,10-d]imidazol-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)-8-nitrobenzo[g][1,3]benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid (PubChem CID 159182261) has the molecular formula C256H223N15O29S3+6 and a molecular weight of 4069.88 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2E,4E)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-formyloxyethyl)phenanthro[9,10-d]imidazol-1-yl]propanoic acid;3-[2-[5-[1-(2-formyloxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)benzo[f][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-[3-(2-formyloxyethyl)-1-methylphenanthro[9,10-d]imidazol-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)-8-nitrobenzo[g][1,3]benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2Z)-2-[(2E,4E)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-formyloxyethyl)phenanthro[9,10-d]imidazol-1-yl]propanoic acid;3-[2-[5-[1-(2-formyloxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)benzo[f][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-[3-(2-formyloxyethyl)-1-methylphenanthro[9,10-d]imidazol-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)-8-nitrobenzo[g][1,3]benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
PubChem CID159182261
Molecular FormulaC256H223N15O29S3+6
Molecular Weight4069.88 g/mol
Exact Mass4066.56
IUPAC Name3-[(2Z)-2-[(2E,4E)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-formyloxyethyl)phenanthro[9,10-d]imidazol-1-yl]propanoic acid;3-[2-[5-[1-(2-formyloxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)benzo[f][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-[3-(2-formyloxyethyl)-1-methylphenanthro[9,10-d]imidazol-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)-8-nitrobenzo[g][1,3]benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-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/Sc3c(c4ccccc4c4ccccc34)N2CCOC=O)=[N+](CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(/C=C/C=C/C=C2\N(CCOC=O)c3c(c4ccccc4c4ccccc34)N2CCC(=O)O)=[N+](CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(=CC=CC=Cc2oc3cc4ccccc4cc3[n+]2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(=CC=CC=Cc2sc3c4cc([N+](=O)[O-])ccc4ccc3[n+]2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(=CC=CC=Cc2sc3ccc4ccccc4c3[n+]2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.CN1/C(=C/C=C/C=C/C2=[N+](CCC(=O)O)c3c(c4ccccc4c4ccccc34)C2(C)C)N(CCOC=O)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C47H41N3O6.C45H39N3O4.C44H36N2O4S.C40H33N3O6S.C40H34N2O5.C40H34N2O4S/c1-47(2)39(48(26-24-41(52)53)44-36-19-11-7-15-32(36)31-14-6-10-18-35(31)43(44)47)22-4-3-5-23-40-49(27-25-42(54)55)45-37-20-12-8-16-33(37)34-17-9-13-21-38(34)46(45)50(40)28-29-56-30-51;1-45(2)38(47(26-25-40(50)51)42-35-20-12-8-16-31(35)30-15-7-11-19-34(30)41(42)45)23-5-4-6-24-39-46(3)43-36-21-13-9-17-32(36)33-18-10-14-22-37(33)44(43)48(39)27-28-52-29-49;1-44(2)37(45(25-24-39(48)49)41-34-19-11-7-15-30(34)29-14-6-10-18-33(29)40(41)44)22-4-3-5-23-38-46(26-27-50-28-47)42-35-20-12-8-16-31(35)32-17-9-13-21-36(32)43(42)51-38;1-40(2)34(42(21-20-36(45)46)38-31-13-9-7-11-29(31)28-10-6-8-12-30(28)37(38)40)14-4-3-5-15-35-41(22-23-49-25-44)33-19-17-26-16-18-27(43(47)48)24-32(26)39(33)50-35;1-40(2)35(42(21-20-37(44)45)39-32-17-11-9-15-30(32)29-14-8-10-16-31(29)38(39)40)18-4-3-5-19-36-41(22-23-46-26-43)33-24-27-12-6-7-13-28(27)25-34(33)47-36;1-40(2)34(41(23-22-36(44)45)39-32-17-11-9-15-30(32)29-14-8-10-16-31(29)37(39)40)18-4-3-5-19-35-42(24-25-46-26-43)38-28-13-7-6-12-27(28)20-21-33(38)47-35/h3-23,30H,24-29H2,1-2H3,(H-,52,53,54,55);4-24,29H,25-28H2,1-3H3;3-23,28H,24-27H2,1-2H3;3-19,24-25H,20-23H2,1-2H3;3-19,24-26H,20-23H2,1-2H3;3-21,26H,22-25H2,1-2H3/p+6
InChIKeyKNAYGPRQBXEMRG-UHFFFAOYSA-T
XLogP53.28
TPSA521.77 Ų
H-Bond Donors7
H-Bond Acceptors33
Rotatable Bonds64
Heavy Atoms303
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004069.88
LogP ≤ 553.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1033

Analyze 3-[(2Z)-2-[(2E,4E)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-formyloxyethyl)phenanthro[9,10-d]imidazol-1-yl]propanoic acid;3-[2-[5-[1-(2-formyloxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)benzo[f][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-[3-(2-formyloxyethyl)-1-methylphenanthro[9,10-d]imidazol-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)-8-nitrobenzo[g][1,3]benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-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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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(2E,4E)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-formyloxyethyl)phenanthro[9,10-d]imidazol-1-yl]propanoic acid;3-[2-[5-[1-(2-formyloxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)benzo[f][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-[3-(2-formyloxyethyl)-1-methylphenanthro[9,10-d]imidazol-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)-8-nitrobenzo[g][1,3]benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[(2Z)-2-[(2E,4E)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-formyloxyethyl)phenanthro[9,10-d]imidazol-1-yl]propanoic acid;3-[2-[5-[1-(2-formyloxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)benzo[f][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-[3-(2-formyloxyethyl)-1-methylphenanthro[9,10-d]imidazol-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)-8-nitrobenzo[g][1,3]benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid (CID 159182261) is 3-[(2Z)-2-[(2E,4E)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-formyloxyethyl)phenanthro[9,10-d]imidazol-1-yl]propanoic acid;3-[2-[5-[1-(2-formyloxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)benzo[f][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-[3-(2-formyloxyethyl)-1-methylphenanthro[9,10-d]imidazol-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)-8-nitrobenzo[g][1,3]benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-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-[(2Z)-2-[(2E,4E)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-formyloxyethyl)phenanthro[9,10-d]imidazol-1-yl]propanoic acid;3-[2-[5-[1-(2-formyloxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)benzo[f][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-[3-(2-formyloxyethyl)-1-methylphenanthro[9,10-d]imidazol-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)-8-nitrobenzo[g][1,3]benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[(2Z)-2-[(2E,4E)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-formyloxyethyl)phenanthro[9,10-d]imidazol-1-yl]propanoic acid;3-[2-[5-[1-(2-formyloxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)benzo[f][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-[3-(2-formyloxyethyl)-1-methylphenanthro[9,10-d]imidazol-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)-8-nitrobenzo[g][1,3]benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-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/Sc3c(c4ccccc4c4ccccc34)N2CCOC=O)=[N+](CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(/C=C/C=C/C=C2\N(CCOC=O)c3c(c4ccccc4c4ccccc34)N2CCC(=O)O)=[N+](CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(=CC=CC=Cc2oc3cc4ccccc4cc3[n+]2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(=CC=CC=Cc2sc3c4cc([N+](=O)[O-])ccc4ccc3[n+]2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(=CC=CC=Cc2sc3ccc4ccccc4c3[n+]2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.CN1/C(=C/C=C/C=C/C2=[N+](CCC(=O)O)c3c(c4ccccc4c4ccccc34)C2(C)C)N(CCOC=O)c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 3-[(2Z)-2-[(2E,4E)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-formyloxyethyl)phenanthro[9,10-d]imidazol-1-yl]propanoic acid;3-[2-[5-[1-(2-formyloxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)benzo[f][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-[3-(2-formyloxyethyl)-1-methylphenanthro[9,10-d]imidazol-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)-8-nitrobenzo[g][1,3]benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?
The InChIKey is KNAYGPRQBXEMRG-UHFFFAOYSA-T. The full InChI is InChI=1S/C47H41N3O6.C45H39N3O4.C44H36N2O4S.C40H33N3O6S.C40H34N2O5.C40H34N2O4S/c1-47(2)39(48(26-24-41(52)53)44-36-19-11-7-15-32(36)31-14-6-10-18-35(31)43(44)47)22-4-3-5-23-40-49(27-25-42(54)55)45-37-20-12-8-16-33(37)34-17-9-13-21-38(34)46(45)50(40)28-29-56-30-51;1-45(2)38(47(26-25-40(50)51)42-35-20-12-8-16-31(35)30-15-7-11-19-34(30)41(42)45)23-5-4-6-24-39-46(3)43-36-21-13-9-17-32(36)33-18-10-14-22-37(33)44(43)48(39)27-28-52-29-49;1-44(2)37(45(25-24-39(48)49)41-34-19-11-7-15-30(34)29-14-6-10-18-33(29)40(41)44)22-4-3-5-23-38-46(26-27-50-28-47)42-35-20-12-8-16-31(35)32-17-9-13-21-36(32)43(42)51-38;1-40(2)34(42(21-20-36(45)46)38-31-13-9-7-11-29(31)28-10-6-8-12-30(28)37(38)40)14-4-3-5-15-35-41(22-23-49-25-44)33-19-17-26-16-18-27(43(47)48)24-32(26)39(33)50-35;1-40(2)35(42(21-20-37(44)45)39-32-17-11-9-15-30(32)29-14-8-10-16-31(29)38(39)40)18-4-3-5-19-36-41(22-23-46-26-43)33-24-27-12-6-7-13-28(27)25-34(33)47-36;1-40(2)34(41(23-22-36(44)45)39-32-17-11-9-15-30(32)29-14-8-10-16-31(29)37(39)40)18-4-3-5-19-35-42(24-25-46-26-43)38-28-13-7-6-12-27(28)20-21-33(38)47-35/h3-23,30H,24-29H2,1-2H3,(H-,52,53,54,55);4-24,29H,25-28H2,1-3H3;3-23,28H,24-27H2,1-2H3;3-19,24-25H,20-23H2,1-2H3;3-19,24-26H,20-23H2,1-2H3;3-21,26H,22-25H2,1-2H3/p+6.
What are the key properties of 3-[(2Z)-2-[(2E,4E)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-formyloxyethyl)phenanthro[9,10-d]imidazol-1-yl]propanoic acid;3-[2-[5-[1-(2-formyloxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)benzo[f][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-[3-(2-formyloxyethyl)-1-methylphenanthro[9,10-d]imidazol-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)-8-nitrobenzo[g][1,3]benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?
3-[(2Z)-2-[(2E,4E)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-formyloxyethyl)phenanthro[9,10-d]imidazol-1-yl]propanoic acid;3-[2-[5-[1-(2-formyloxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)benzo[f][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-[3-(2-formyloxyethyl)-1-methylphenanthro[9,10-d]imidazol-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)-8-nitrobenzo[g][1,3]benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid has a molecular weight of 4069.88 g/mol, XLogP of 53.28, 64 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[(2E,4E)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-2-yl]penta-2,4-dienylidene]-3-(2-formyloxyethyl)phenanthro[9,10-d]imidazol-1-yl]propanoic acid;3-[2-[5-[1-(2-formyloxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)benzo[f][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-[3-(2-formyloxyethyl)-1-methylphenanthro[9,10-d]imidazol-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)-8-nitrobenzo[g][1,3]benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 159182261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).