5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;carbanide;deuterium monohydride;dichloromethane;1,2-dihydropyrrol-2-ylium;manganese;5-methoxy-1,3-thiazole;methyl 4-formylbenzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)-21,23-dihydroporphyrin-5-yl]benzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate;chloride

C115H89Cl3MnN17O12S6-3 — CID 158666819

About 5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;carbanide;deuterium monohydride;dichloromethane;1,2-dihydropyrrol-2-ylium;manganese;5-methoxy-1,3-thiazole;methyl 4-formylbenzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)-21,23-dihydroporphyrin-5-yl]benzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate;chloride

5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;carbanide;deuterium monohydride;dichloromethane;1,2-dihydropyrrol-2-ylium;manganese;5-methoxy-1,3-thiazole;methyl 4-formylbenzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)-21,23-dihydroporphyrin-5-yl]benzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate;chloride (PubChem CID 158666819) has the molecular formula C115H89Cl3MnN17O12S6-3 and a molecular weight of 2255.79 g/mol. Its IUPAC name is 5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;carbanide;deuterium monohydride;dichloromethane;1,2-dihydropyrrol-2-ylium;manganese;5-methoxy-1,3-thiazole;methyl 4-formylbenzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)-21,23-dihydroporphyrin-5-yl]benzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate;chloride.

Molecular Properties

• Compound Name: 5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;carbanide;deuterium monohydride;dichloromethane;1,2-dihydropyrrol-2-ylium;manganese;5-methoxy-1,3-thiazole;methyl 4-formylbenzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)-21,23-dihydroporphyrin-5-yl]benzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate;chloride
• PubChem CID: 158666819
• Molecular Formula: C115H89Cl3MnN17O12S6-3
• Molecular Weight: 2255.79 g/mol
• Exact Mass: 2252.37
• IUPAC Name: 5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;carbanide;deuterium monohydride;dichloromethane;1,2-dihydropyrrol-2-ylium;manganese;5-methoxy-1,3-thiazole;methyl 4-formylbenzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)-21,23-dihydroporphyrin-5-yl]benzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate;chloride
• SMILES: COC(=O)c1ccc(-c2c3nc(c(-c4cncs4)c4ccc([n-]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5cncs5)c5ccc2[n-]5)C=C4)C=C3)cc1.COC(=O)c1ccc(-c2c3nc(c(-c4cncs4)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5cncs5)c5ccc2[nH]5)C=C4)C=C3)cc1.COC(=O)c1ccc(C=O)cc1.COc1cncs1.ClCCl.[C+]1=CC=CN1.[CH3-].[Cl-].[H][2H].[Mn].c1c[nH]c(C(c2ccc[nH]2)c2cncs2)c1
• InChI: InChI=1S/C42H28N6O4S2.C42H27N6O4S2.C12H11N3S.C9H8O3.C4H5NOS.C4H4N.CH2Cl2.CH3.ClH.Mn.H2/c2*1-51-41(49)25-7-3-23(4-8-25)37-27-11-15-31(45-27)39(35-19-43-21-53-35)33-17-13-29(47-33)38(24-5-9-26(10-6-24)42(50)52-2)30-14-18-34(48-30)40(36-20-44-22-54-36)32-16-12-28(37)46-32;1-3-9(14-5-1)12(10-4-2-6-15-10)11-7-13-8-16-11;1-12-9(11)8-4-2-7(6-10)3-5-8;1-6-4-2-5-3-7-4;1-2-4-5-3-1;2-1-3;;;;/h3-22,45,48H,1-2H3;3-22H,1-2H3,(H-,45,46,47,48,49,50);1-8,12,14-15H;2-6H,1H3;2-3H,1H3;1-3,5H;1H2;1H3;1H;;1H/q;-1;;;;+1;;-1;;;/p-2/b2*37-27-,37-28-,38-29-,38-30-,39-31+,39-33+,40-32+,40-34+;;;;;;;;;/i;;;;;;;;;;1+1
• InChIKey: PSGQTASCDBWQOA-DYINHSKFSA-L
• XLogP: 23.83
• TPSA: 390.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2255.79
LogP ≤ 5	23.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;carbanide;deuterium monohydride;dichloromethane;1,2-dihydropyrrol-2-ylium;manganese;5-methoxy-1,3-thiazole;methyl 4-formylbenzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)-21,23-dihydroporphyrin-5-yl]benzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate;chloride?

The IUPAC name of 5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;carbanide;deuterium monohydride;dichloromethane;1,2-dihydropyrrol-2-ylium;manganese;5-methoxy-1,3-thiazole;methyl 4-formylbenzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)-21,23-dihydroporphyrin-5-yl]benzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate;chloride (CID 158666819) is 5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;carbanide;deuterium monohydride;dichloromethane;1,2-dihydropyrrol-2-ylium;manganese;5-methoxy-1,3-thiazole;methyl 4-formylbenzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)-21,23-dihydroporphyrin-5-yl]benzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate;chloride.

What is the SMILES notation for 5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;carbanide;deuterium monohydride;dichloromethane;1,2-dihydropyrrol-2-ylium;manganese;5-methoxy-1,3-thiazole;methyl 4-formylbenzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)-21,23-dihydroporphyrin-5-yl]benzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate;chloride?

The canonical SMILES for 5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;carbanide;deuterium monohydride;dichloromethane;1,2-dihydropyrrol-2-ylium;manganese;5-methoxy-1,3-thiazole;methyl 4-formylbenzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)-21,23-dihydroporphyrin-5-yl]benzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate;chloride is COC(=O)c1ccc(-c2c3nc(c(-c4cncs4)c4ccc([n-]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5cncs5)c5ccc2[n-]5)C=C4)C=C3)cc1.COC(=O)c1ccc(-c2c3nc(c(-c4cncs4)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5cncs5)c5ccc2[nH]5)C=C4)C=C3)cc1.COC(=O)c1ccc(C=O)cc1.COc1cncs1.ClCCl.[C+]1=CC=CN1.[CH3-].[Cl-].[H][2H].[Mn].c1c[nH]c(C(c2ccc[nH]2)c2cncs2)c1.

What is the InChIKey of 5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;carbanide;deuterium monohydride;dichloromethane;1,2-dihydropyrrol-2-ylium;manganese;5-methoxy-1,3-thiazole;methyl 4-formylbenzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)-21,23-dihydroporphyrin-5-yl]benzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate;chloride?

The InChIKey is PSGQTASCDBWQOA-DYINHSKFSA-L. The full InChI is InChI=1S/C42H28N6O4S2.C42H27N6O4S2.C12H11N3S.C9H8O3.C4H5NOS.C4H4N.CH2Cl2.CH3.ClH.Mn.H2/c2*1-51-41(49)25-7-3-23(4-8-25)37-27-11-15-31(45-27)39(35-19-43-21-53-35)33-17-13-29(47-33)38(24-5-9-26(10-6-24)42(50)52-2)30-14-18-34(48-30)40(36-20-44-22-54-36)32-16-12-28(37)46-32;1-3-9(14-5-1)12(10-4-2-6-15-10)11-7-13-8-16-11;1-12-9(11)8-4-2-7(6-10)3-5-8;1-6-4-2-5-3-7-4;1-2-4-5-3-1;2-1-3;;;;/h3-22,45,48H,1-2H3;3-22H,1-2H3,(H-,45,46,47,48,49,50);1-8,12,14-15H;2-6H,1H3;2-3H,1H3;1-3,5H;1H2;1H3;1H;;1H/q;-1;;;;+1;;-1;;;/p-2/b2*37-27-,37-28-,38-29-,38-30-,39-31+,39-33+,40-32+,40-34+;;;;;;;;;/i;;;;;;;;;;1+1.

What are the key properties of 5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;carbanide;deuterium monohydride;dichloromethane;1,2-dihydropyrrol-2-ylium;manganese;5-methoxy-1,3-thiazole;methyl 4-formylbenzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)-21,23-dihydroporphyrin-5-yl]benzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate;chloride?

5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;carbanide;deuterium monohydride;dichloromethane;1,2-dihydropyrrol-2-ylium;manganese;5-methoxy-1,3-thiazole;methyl 4-formylbenzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)-21,23-dihydroporphyrin-5-yl]benzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate;chloride has a molecular weight of 2255.79 g/mol, XLogP of 23.83, 18 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;carbanide;deuterium monohydride;dichloromethane;1,2-dihydropyrrol-2-ylium;manganese;5-methoxy-1,3-thiazole;methyl 4-formylbenzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)-21,23-dihydroporphyrin-5-yl]benzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate;chloride is sourced from PubChem (CID 158666819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).