methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate

C42H28N6O4S2 — CID 135988622

IUPACmethyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCOC(=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
InChIInChI=1S/C42H28N6O4S2/c1-51-41(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/h3-22,45,48H,1-2H3/b35-27-,35-28-,36-29-,36-30-,37-31+,37-33+,38-32+,38-34+
InChIKeyLDJNXGSKKVQFMO-SDCNOMAISA-N
MW744.86 g/mol
LogP9.81
Rot. Bonds6

About methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate

methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate (PubChem CID 135988622) has the molecular formula C42H28N6O4S2 and a molecular weight of 744.86 g/mol. Its IUPAC name is methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate
PubChem CID135988622
Molecular FormulaC42H28N6O4S2
Molecular Weight744.86 g/mol
Exact Mass744.16
IUPAC Namemethyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCOC(=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
InChIInChI=1S/C42H28N6O4S2/c1-51-41(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/h3-22,45,48H,1-2H3/b35-27-,35-28-,36-29-,36-30-,37-31+,37-33+,38-32+,38-34+
InChIKeyLDJNXGSKKVQFMO-SDCNOMAISA-N
XLogP9.81
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.86
LogP ≤ 59.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate?
The IUPAC name of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate (CID 135988622) is methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate?
The canonical SMILES for methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate is 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.
What is the InChIKey of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate?
The InChIKey is LDJNXGSKKVQFMO-SDCNOMAISA-N. The full InChI is InChI=1S/C42H28N6O4S2/c1-51-41(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/h3-22,45,48H,1-2H3/b35-27-,35-28-,36-29-,36-30-,37-31+,37-33+,38-32+,38-34+.
What are the key properties of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate?
methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate has a molecular weight of 744.86 g/mol, XLogP of 9.81, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 135988622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).