zinc methyl 4-[3-(5-methylthiophen-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate

C33H24N4O2SZn+2 — CID 158989153

IUPACzinc methyl 4-[3-(5-methylthiophen-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(cc4ccc(cc5nc(cc6cc(-c7ccc(C)s7)c2[nH]6)C=C5)[nH]4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C33H24N4O2S.Zn/c1-19-3-14-30(40-19)28-18-27-17-25-11-10-23(35-25)15-22-8-9-24(34-22)16-26-12-13-29(36-26)31(32(28)37-27)20-4-6-21(7-5-20)33(38)39-2;/h3-18,34,37H,1-2H3;/q;+2/b22-15-,23-15-,24-16-,25-17-,26-16-,27-17-,31-29-,32-31-;
InChIKeyJPYIWUWVFUEOKA-MXMPETIGSA-N
MW606.04 g/mol
LogP8.14
Rot. Bonds3

About zinc methyl 4-[3-(5-methylthiophen-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate

zinc methyl 4-[3-(5-methylthiophen-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate (PubChem CID 158989153) has the molecular formula C33H24N4O2SZn+2 and a molecular weight of 606.04 g/mol. Its IUPAC name is zinc methyl 4-[3-(5-methylthiophen-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

Compound Namezinc methyl 4-[3-(5-methylthiophen-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate
PubChem CID158989153
Molecular FormulaC33H24N4O2SZn+2
Molecular Weight606.04 g/mol
Exact Mass604.09
IUPAC Namezinc methyl 4-[3-(5-methylthiophen-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(cc4ccc(cc5nc(cc6cc(-c7ccc(C)s7)c2[nH]6)C=C5)[nH]4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C33H24N4O2S.Zn/c1-19-3-14-30(40-19)28-18-27-17-25-11-10-23(35-25)15-22-8-9-24(34-22)16-26-12-13-29(36-26)31(32(28)37-27)20-4-6-21(7-5-20)33(38)39-2;/h3-18,34,37H,1-2H3;/q;+2/b22-15-,23-15-,24-16-,25-17-,26-16-,27-17-,31-29-,32-31-;
InChIKeyJPYIWUWVFUEOKA-MXMPETIGSA-N
XLogP8.14
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.04
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2,3,21-tris(4-methoxycarbonylphenyl)-23H-porphyrin-5-yl]benzoate
CID 174837960
methyl 4-[12-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzoate
CID 169180168
4-(10,20-diphenyl-21,23-dihydroporphyrin-2-yl)phenol
CID 151835088
5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide
CID 174453543
5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
methyl 3-phenyl-21,24-dihydroporphyrin-2-carboxylate
CID 141483359
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341
2-(4-ethynylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin
CID 175496055
dimethyl 2,5-bis(5-methylthiophen-2-yl)benzene-1,4-dicarboxylate
CID 58224320
methyl 4-[8-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]-13,13-dimethyl-21,24-dihydro-12H-porphyrin-5-yl]benzoate
CID 177273249
iron(2+);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
CID 3915024
2-(21,23-dihydroporphyrin-2-yl)benzene-1,3,5-tricarboxylic acid
CID 175082920

Frequently Asked Questions

What is the IUPAC name of zinc methyl 4-[3-(5-methylthiophen-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate?
The IUPAC name of zinc methyl 4-[3-(5-methylthiophen-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate (CID 158989153) is zinc methyl 4-[3-(5-methylthiophen-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate.
What is the SMILES notation for zinc methyl 4-[3-(5-methylthiophen-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate?
The canonical SMILES for zinc methyl 4-[3-(5-methylthiophen-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate is COC(=O)c1ccc(-c2c3nc(cc4ccc(cc5nc(cc6cc(-c7ccc(C)s7)c2[nH]6)C=C5)[nH]4)C=C3)cc1.[Zn+2].
What is the InChIKey of zinc methyl 4-[3-(5-methylthiophen-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate?
The InChIKey is JPYIWUWVFUEOKA-MXMPETIGSA-N. The full InChI is InChI=1S/C33H24N4O2S.Zn/c1-19-3-14-30(40-19)28-18-27-17-25-11-10-23(35-25)15-22-8-9-24(34-22)16-26-12-13-29(36-26)31(32(28)37-27)20-4-6-21(7-5-20)33(38)39-2;/h3-18,34,37H,1-2H3;/q;+2/b22-15-,23-15-,24-16-,25-17-,26-16-,27-17-,31-29-,32-31-;.
What are the key properties of zinc methyl 4-[3-(5-methylthiophen-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate?
zinc methyl 4-[3-(5-methylthiophen-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate has a molecular weight of 606.04 g/mol, XLogP of 8.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc methyl 4-[3-(5-methylthiophen-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 158989153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).