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

C42H26MnN6O4S2 — CID 59049272

IUPACmanganese(2+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate
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.[Mn+2]
InChIInChI=1S/C42H27N6O4S2.Mn/c1-51-41(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;/h3-22H,1-2H3,(H-,45,46,47,48,49,50);/q-1;+2/p-1/b37-27-,37-28-,38-29-,38-30-,39-31+,39-33+,40-32+,40-34+;
InChIKeyGWFOGGOWXVRBAH-DSASGDSRSA-M
MW797.78 g/mol
LogP9.07
Rot. Bonds6

About manganese(2+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate

manganese(2+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate (PubChem CID 59049272) has the molecular formula C42H26MnN6O4S2 and a molecular weight of 797.78 g/mol. Its IUPAC name is manganese(2+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate.

Molecular Properties

Compound Namemanganese(2+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate
PubChem CID59049272
Molecular FormulaC42H26MnN6O4S2
Molecular Weight797.78 g/mol
Exact Mass797.08
IUPAC Namemanganese(2+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate
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.[Mn+2]
InChIInChI=1S/C42H27N6O4S2.Mn/c1-51-41(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;/h3-22H,1-2H3,(H-,45,46,47,48,49,50);/q-1;+2/p-1/b37-27-,37-28-,38-29-,38-30-,39-31+,39-33+,40-32+,40-34+;
InChIKeyGWFOGGOWXVRBAH-DSASGDSRSA-M
XLogP9.07
TPSA132.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.78
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze manganese(2+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate 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

methyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-yl]pyrrol-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+)
CID 139178503
ZINC methyl 4-[10,15-bis(5-hexylthiophen-2-yl)-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
CID 139261961
methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-ylium-1-id-2-yl]pyrrol-5-ylium-1-id-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+)
CID 146034290
zinc bis(methyl 4-[(Z)-(5-methoxypyrrol-2-ylidene)-pyrrol-1-id-2-ylmethyl]benzoate)
CID 168347257
Methyl 4-(2-pyridin-4-yl-1,3-thiazol-4-yl)benzoate
CID 71677759
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 1-(4-(thiazol-2-yl)benzyl)-1H-indole-7-carboxylate
CID 58306509
Methyl 4-[15-(4-methoxycarbonylphenyl)-10-(1,3-thiazol-5-yl)porphyrin-5-yl]benzoate
CID 67022217
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
Methyl 4-[[2-methyl-1-[[1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate
CID 118212042
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

Frequently Asked Questions

What is the IUPAC name of manganese(2+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate?
The IUPAC name of manganese(2+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate (CID 59049272) is manganese(2+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate.
What is the SMILES notation for manganese(2+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate?
The canonical SMILES for manganese(2+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate 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.[Mn+2].
What is the InChIKey of manganese(2+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate?
The InChIKey is GWFOGGOWXVRBAH-DSASGDSRSA-M. The full InChI is InChI=1S/C42H27N6O4S2.Mn/c1-51-41(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;/h3-22H,1-2H3,(H-,45,46,47,48,49,50);/q-1;+2/p-1/b37-27-,37-28-,38-29-,38-30-,39-31+,39-33+,40-32+,40-34+;.
What are the key properties of manganese(2+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate?
manganese(2+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate has a molecular weight of 797.78 g/mol, XLogP of 9.07, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(2+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-5-yl)porphyrin-22,24-diid-5-yl]benzoate is sourced from PubChem (CID 59049272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).