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

C116H91MnN17O12S6+3 — CID 157109763

IUPAC2-[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
SMILESC.COC(=O)c1ccc(-c2c3nc(c(-c4nccs4)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5nccs5)c5ccc2[nH]5)C=C4)C=C3)cc1.COC(=O)c1ccc(-c2c3nc(c(-c4scc[n+]4C)c4ccc([n-]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5scc[n+]5C)c5ccc2[n-]5)C=C4)C=C3)cc1.COC(=O)c1ccc(C=O)cc1.O=Cc1nccs1.[Mn+3].c1c[nH]c(C(c2ccc[nH]2)c2nccs2)c1.c1cc[nH]c1
InChIInChI=1S/C44H32N6O4S2.C42H28N6O4S2.C12H11N3S.C9H8O3.C4H3NOS.C4H5N.CH4.Mn/c1-49-21-23-55-41(49)39-33-17-13-29(45-33)37(25-5-9-27(10-6-25)43(51)53-3)31-15-19-35(47-31)40(42-50(2)22-24-56-42)36-20-16-32(48-36)38(30-14-18-34(39)46-30)26-7-11-28(12-8-26)44(52)54-4;1-51-41(49)25-7-3-23(4-8-25)35-27-11-15-31(45-27)37(39-43-19-21-53-39)33-17-13-29(47-33)36(24-5-9-26(10-6-24)42(50)52-2)30-14-18-34(48-30)38(40-44-20-22-54-40)32-16-12-28(35)46-32;1-3-9(13-5-1)11(10-4-2-6-14-10)12-15-7-8-16-12;1-12-9(11)8-4-2-7(6-10)3-5-8;6-3-4-5-1-2-7-4;1-2-4-5-3-1;;/h5-24H,1-4H3;3-22,45,48H,1-2H3;1-8,11,13-14H;2-6H,1H3;1-3H;1-5H;1H4;/q;;;;;;;+3/b37-29-,37-31-,38-30-,38-32-,39-33+,39-34+,40-35+,40-36+;35-27-,35-28-,36-29-,36-30-,37-31+,37-33+,38-32+,38-34+;;;;;;
InChIKeySOTHWANLHPBZCU-IHBABPFQSA-N
MW2162.45 g/mol
LogP24.61
Rot. Bonds18

About 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

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 (PubChem CID 157109763) has the molecular formula C116H91MnN17O12S6+3 and a molecular weight of 2162.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID157109763
Molecular FormulaC116H91MnN17O12S6+3
Molecular Weight2162.45 g/mol
Exact Mass2160.47
IUPAC Name2-[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
SMILESC.COC(=O)c1ccc(-c2c3nc(c(-c4nccs4)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5nccs5)c5ccc2[nH]5)C=C4)C=C3)cc1.COC(=O)c1ccc(-c2c3nc(c(-c4scc[n+]4C)c4ccc([n-]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5scc[n+]5C)c5ccc2[n-]5)C=C4)C=C3)cc1.COC(=O)c1ccc(C=O)cc1.O=Cc1nccs1.[Mn+3].c1c[nH]c(C(c2ccc[nH]2)c2nccs2)c1.c1cc[nH]c1
InChIInChI=1S/C44H32N6O4S2.C42H28N6O4S2.C12H11N3S.C9H8O3.C4H3NOS.C4H5N.CH4.Mn/c1-49-21-23-55-41(49)39-33-17-13-29(45-33)37(25-5-9-27(10-6-25)43(51)53-3)31-15-19-35(47-31)40(42-50(2)22-24-56-42)36-20-16-32(48-36)38(30-14-18-34(39)46-30)26-7-11-28(12-8-26)44(52)54-4;1-51-41(49)25-7-3-23(4-8-25)35-27-11-15-31(45-27)37(39-43-19-21-53-39)33-17-13-29(47-33)36(24-5-9-26(10-6-24)42(50)52-2)30-14-18-34(48-30)38(40-44-20-22-54-40)32-16-12-28(35)46-32;1-3-9(13-5-1)11(10-4-2-6-14-10)12-15-7-8-16-12;1-12-9(11)8-4-2-7(6-10)3-5-8;6-3-4-5-1-2-7-4;1-2-4-5-3-1;;/h5-24H,1-4H3;3-22,45,48H,1-2H3;1-8,11,13-14H;2-6H,1H3;1-3H;1-5H;1H4;/q;;;;;;;+3/b37-29-,37-31-,38-30-,38-32-,39-33+,39-34+,40-35+,40-36+;35-27-,35-28-,36-29-,36-30-,37-31+,37-33+,38-32+,38-34+;;;;;;
InChIKeySOTHWANLHPBZCU-IHBABPFQSA-N
XLogP24.61
TPSA383.67 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds18
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002162.45
LogP ≤ 524.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

Manganese(2+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]benzoate
CID 58187913
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
Manganese(3+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]benzoate
CID 140563351
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+);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;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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.COC(=O)c1ccc(-c2c3nc(c(-c4nccs4)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5nccs5)c5ccc2[nH]5)C=C4)C=C3)cc1.COC(=O)c1ccc(-c2c3nc(c(-c4scc[n+]4C)c4ccc([n-]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5scc[n+]5C)c5ccc2[n-]5)C=C4)C=C3)cc1.COC(=O)c1ccc(C=O)cc1.O=Cc1nccs1.[Mn+3].c1c[nH]c(C(c2ccc[nH]2)c2nccs2)c1.c1cc[nH]c1.
What is the InChIKey of 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?
The InChIKey is SOTHWANLHPBZCU-IHBABPFQSA-N. The full InChI is InChI=1S/C44H32N6O4S2.C42H28N6O4S2.C12H11N3S.C9H8O3.C4H3NOS.C4H5N.CH4.Mn/c1-49-21-23-55-41(49)39-33-17-13-29(45-33)37(25-5-9-27(10-6-25)43(51)53-3)31-15-19-35(47-31)40(42-50(2)22-24-56-42)36-20-16-32(48-36)38(30-14-18-34(39)46-30)26-7-11-28(12-8-26)44(52)54-4;1-51-41(49)25-7-3-23(4-8-25)35-27-11-15-31(45-27)37(39-43-19-21-53-39)33-17-13-29(47-33)36(24-5-9-26(10-6-24)42(50)52-2)30-14-18-34(48-30)38(40-44-20-22-54-40)32-16-12-28(35)46-32;1-3-9(13-5-1)11(10-4-2-6-14-10)12-15-7-8-16-12;1-12-9(11)8-4-2-7(6-10)3-5-8;6-3-4-5-1-2-7-4;1-2-4-5-3-1;;/h5-24H,1-4H3;3-22,45,48H,1-2H3;1-8,11,13-14H;2-6H,1H3;1-3H;1-5H;1H4;/q;;;;;;;+3/b37-29-,37-31-,38-30-,38-32-,39-33+,39-34+,40-35+,40-36+;35-27-,35-28-,36-29-,36-30-,37-31+,37-33+,38-32+,38-34+;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 2162.45 g/mol, XLogP of 24.61, 18 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157109763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).