5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;deuterium monohydride;dichloromethane;manganese(3+);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;1H-pyrrole;1,3-thiazole-5-carbaldehyde;chloride

C114H85Cl3MnN17O12S6 — CID 158302939

IUPAC5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;deuterium monohydride;dichloromethane;manganese(3+);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;1H-pyrrole;1,3-thiazole-5-carbaldehyde;chloride
SMILESCOC(=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.ClCCl.O=Cc1cncs1.[Cl-].[H][2H].[Mn+3].c1c[nH]c(C(c2ccc[nH]2)c2cncs2)c1.c1cc[nH]c1
InChIInChI=1S/C42H28N6O4S2.C42H27N6O4S2.C12H11N3S.C9H8O3.C4H3NOS.C4H5N.CH2Cl2.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;6-2-4-1-5-3-7-4;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;1-3H;1-5H;1H2;1H;;1H/q;-1;;;;;;;+3;/p-2/b2*37-27-,37-28-,38-29-,38-30-,39-31+,39-33+,40-32+,40-34+;;;;;;;;/i;;;;;;;;;1+1
InChIKeyGMSIIQHTTSGJJF-DSOUFUQHSA-L
MW2239.75 g/mol
LogP23.78
Rot. Bonds18

About 5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;deuterium monohydride;dichloromethane;manganese(3+);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;1H-pyrrole;1,3-thiazole-5-carbaldehyde;chloride

5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;deuterium monohydride;dichloromethane;manganese(3+);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;1H-pyrrole;1,3-thiazole-5-carbaldehyde;chloride (PubChem CID 158302939) has the molecular formula C114H85Cl3MnN17O12S6 and a molecular weight of 2239.75 g/mol. Its IUPAC name is 5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;deuterium monohydride;dichloromethane;manganese(3+);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;1H-pyrrole;1,3-thiazole-5-carbaldehyde;chloride.

Molecular Properties

Compound Name5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;deuterium monohydride;dichloromethane;manganese(3+);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;1H-pyrrole;1,3-thiazole-5-carbaldehyde;chloride
PubChem CID158302939
Molecular FormulaC114H85Cl3MnN17O12S6
Molecular Weight2239.75 g/mol
Exact Mass2236.34
IUPAC Name5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;deuterium monohydride;dichloromethane;manganese(3+);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;1H-pyrrole;1,3-thiazole-5-carbaldehyde;chloride
SMILESCOC(=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.ClCCl.O=Cc1cncs1.[Cl-].[H][2H].[Mn+3].c1c[nH]c(C(c2ccc[nH]2)c2cncs2)c1.c1cc[nH]c1
InChIInChI=1S/C42H28N6O4S2.C42H27N6O4S2.C12H11N3S.C9H8O3.C4H3NOS.C4H5N.CH2Cl2.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;6-2-4-1-5-3-7-4;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;1-3H;1-5H;1H2;1H;;1H/q;-1;;;;;;;+3;/p-2/b2*37-27-,37-28-,38-29-,38-30-,39-31+,39-33+,40-32+,40-34+;;;;;;;;/i;;;;;;;;;1+1
InChIKeyGMSIIQHTTSGJJF-DSOUFUQHSA-L
XLogP23.78
TPSA401.69 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds18
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002239.75
LogP ≤ 523.78
H-Bond Donors ≤ 55
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': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;deuterium monohydride;dichloromethane;manganese(3+);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;1H-pyrrole;1,3-thiazole-5-carbaldehyde;chloride with MolForge

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Related Compounds

Methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate
CID 90893540
Methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate
CID 91453547
2-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;4-methylbenzaldehyde;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate;1H-pyrrole;1,3-thiazole-2-carbaldehyde
CID 123151822
Methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 135988622
Methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136082595
Methyl 4-[15-(4-methoxycarbonylphenyl)-10-(1,3-thiazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 145847852
Methyl 4-[15-(4-methoxycarbonylphenyl)-10-(1,3-thiazol-5-yl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 145847872
2-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;manganese(3+);methane;methyl 4-formylbenzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]benzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate;1H-pyrrole;1,3-thiazole-2-carbaldehyde
CID 157109763
2-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;manganese(3+);methyl 4-formylbenzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]benzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate;1H-pyrrole;1,3-thiazole-2-carbaldehyde;trichloride
CID 157773953
5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;deuterium monohydride;dichloromethane;manganese(3+);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;1H-pyrrole;chloride
CID 157983682
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
5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;deuterium monohydride;dichloromethane;manganese(2+);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;1H-pyrrole;1,3-thiazole-5-carbaldehyde;chloride
CID 159806651

Frequently Asked Questions

What is the IUPAC name of 5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;deuterium monohydride;dichloromethane;manganese(3+);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;1H-pyrrole;1,3-thiazole-5-carbaldehyde;chloride?
The IUPAC name of 5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;deuterium monohydride;dichloromethane;manganese(3+);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;1H-pyrrole;1,3-thiazole-5-carbaldehyde;chloride (CID 158302939) is 5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;deuterium monohydride;dichloromethane;manganese(3+);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;1H-pyrrole;1,3-thiazole-5-carbaldehyde;chloride.
What is the SMILES notation for 5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;deuterium monohydride;dichloromethane;manganese(3+);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;1H-pyrrole;1,3-thiazole-5-carbaldehyde;chloride?
The canonical SMILES for 5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;deuterium monohydride;dichloromethane;manganese(3+);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;1H-pyrrole;1,3-thiazole-5-carbaldehyde;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.ClCCl.O=Cc1cncs1.[Cl-].[H][2H].[Mn+3].c1c[nH]c(C(c2ccc[nH]2)c2cncs2)c1.c1cc[nH]c1.
What is the InChIKey of 5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;deuterium monohydride;dichloromethane;manganese(3+);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;1H-pyrrole;1,3-thiazole-5-carbaldehyde;chloride?
The InChIKey is GMSIIQHTTSGJJF-DSOUFUQHSA-L. The full InChI is InChI=1S/C42H28N6O4S2.C42H27N6O4S2.C12H11N3S.C9H8O3.C4H3NOS.C4H5N.CH2Cl2.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;6-2-4-1-5-3-7-4;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;1-3H;1-5H;1H2;1H;;1H/q;-1;;;;;;;+3;/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;deuterium monohydride;dichloromethane;manganese(3+);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;1H-pyrrole;1,3-thiazole-5-carbaldehyde;chloride?
5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;deuterium monohydride;dichloromethane;manganese(3+);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;1H-pyrrole;1,3-thiazole-5-carbaldehyde;chloride has a molecular weight of 2239.75 g/mol, XLogP of 23.78, 18 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;deuterium monohydride;dichloromethane;manganese(3+);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;1H-pyrrole;1,3-thiazole-5-carbaldehyde;chloride is sourced from PubChem (CID 158302939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).