methyl 4-[2,3,21-tris(4-methoxycarbonylphenyl)-23H-porphyrin-5-yl]benzoate

C52H38N4O8 — CID 174837960

IUPACmethyl 4-[2,3,21-tris(4-methoxycarbonylphenyl)-23H-porphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(-c3ccc(C(=O)OC)cc3)c3c(-c4ccc(C(=O)OC)cc4)c4nc(cc5ccc(cc6nc(cc2n3-c2ccc(C(=O)OC)cc2)C=C6)[nH]5)C=C4)cc1
InChIInChI=1S/C52H38N4O8/c1-61-49(57)33-11-5-30(6-12-33)45-43-26-23-40(55-43)28-39-20-19-37(53-39)27-38-21-22-41(54-38)29-44-46(31-7-13-34(14-8-31)50(58)62-2)47(32-9-15-35(16-10-32)51(59)63-3)48(45)56(44)42-24-17-36(18-25-42)52(60)64-4/h5-29,53H,1-4H3/b37-27-,38-27-,39-28-,40-28-,41-29-,44-29-,45-43-,48-45-
InChIKeyXRIQZTNSUQVVAE-KDJGRSLESA-N
MW846.90 g/mol
LogP10.27
Rot. Bonds8

About methyl 4-[2,3,21-tris(4-methoxycarbonylphenyl)-23H-porphyrin-5-yl]benzoate

methyl 4-[2,3,21-tris(4-methoxycarbonylphenyl)-23H-porphyrin-5-yl]benzoate (PubChem CID 174837960) has the molecular formula C52H38N4O8 and a molecular weight of 846.90 g/mol. Its IUPAC name is methyl 4-[2,3,21-tris(4-methoxycarbonylphenyl)-23H-porphyrin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,3,21-tris(4-methoxycarbonylphenyl)-23H-porphyrin-5-yl]benzoate
PubChem CID174837960
Molecular FormulaC52H38N4O8
Molecular Weight846.90 g/mol
Exact Mass846.27
IUPAC Namemethyl 4-[2,3,21-tris(4-methoxycarbonylphenyl)-23H-porphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(-c3ccc(C(=O)OC)cc3)c3c(-c4ccc(C(=O)OC)cc4)c4nc(cc5ccc(cc6nc(cc2n3-c2ccc(C(=O)OC)cc2)C=C6)[nH]5)C=C4)cc1
InChIInChI=1S/C52H38N4O8/c1-61-49(57)33-11-5-30(6-12-33)45-43-26-23-40(55-43)28-39-20-19-37(53-39)27-38-21-22-41(54-38)29-44-46(31-7-13-34(14-8-31)50(58)62-2)47(32-9-15-35(16-10-32)51(59)63-3)48(45)56(44)42-24-17-36(18-25-42)52(60)64-4/h5-29,53H,1-4H3/b37-27-,38-27-,39-28-,40-28-,41-29-,44-29-,45-43-,48-45-
InChIKeyXRIQZTNSUQVVAE-KDJGRSLESA-N
XLogP10.27
TPSA151.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.90
LogP ≤ 510.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 4-[2,3,21-tris(4-methoxycarbonylphenyl)-23H-porphyrin-5-yl]benzoate with MolForge

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Related Compounds

aluminum;10,12,13,23-tetrakis(4-bromophenyl)-21H-porphyrin;trichloride
CID 174745904
indigane;10,12,13,23-tetraphenyl-21H-porphyrin
CID 173339315
iron;bis(10,12,13,23-tetraphenyl-21H-porphyrin)
CID 87932024
azane;cadmium;10,12,13,23-tetraphenyl-21H-porphyrin
CID 173438210
rhodium(3+);10,12,13,23-tetraphenyl-21H-porphyrin;trichloride
CID 174850329
2-methoxy-5-[2,3,21-tris(4-methoxy-3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid
CID 87989815
copper;10,12,13,23-tetrakis(4-hexylphenyl)-21H-porphyrin
CID 87145220
manganese;phenylboronic acid;10,12,13,23-tetraphenyl-21H-porphyrin
CID 174662731
alumane;3-prop-2-enoxyprop-1-ene;10,12,13,23-tetraphenyl-21H-porphyrin
CID 174724155
quinoline;10,12,13,23-tetrakis(4-chlorophenyl)-21H-porphyrin
CID 175380370
zinc methyl 4-[3-(5-methylthiophen-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 158989153
3-[2,3,21-tris(3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid
CID 175118487

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,3,21-tris(4-methoxycarbonylphenyl)-23H-porphyrin-5-yl]benzoate?
The IUPAC name of methyl 4-[2,3,21-tris(4-methoxycarbonylphenyl)-23H-porphyrin-5-yl]benzoate (CID 174837960) is methyl 4-[2,3,21-tris(4-methoxycarbonylphenyl)-23H-porphyrin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[2,3,21-tris(4-methoxycarbonylphenyl)-23H-porphyrin-5-yl]benzoate?
The canonical SMILES for methyl 4-[2,3,21-tris(4-methoxycarbonylphenyl)-23H-porphyrin-5-yl]benzoate is COC(=O)c1ccc(-c2c(-c3ccc(C(=O)OC)cc3)c3c(-c4ccc(C(=O)OC)cc4)c4nc(cc5ccc(cc6nc(cc2n3-c2ccc(C(=O)OC)cc2)C=C6)[nH]5)C=C4)cc1.
What is the InChIKey of methyl 4-[2,3,21-tris(4-methoxycarbonylphenyl)-23H-porphyrin-5-yl]benzoate?
The InChIKey is XRIQZTNSUQVVAE-KDJGRSLESA-N. The full InChI is InChI=1S/C52H38N4O8/c1-61-49(57)33-11-5-30(6-12-33)45-43-26-23-40(55-43)28-39-20-19-37(53-39)27-38-21-22-41(54-38)29-44-46(31-7-13-34(14-8-31)50(58)62-2)47(32-9-15-35(16-10-32)51(59)63-3)48(45)56(44)42-24-17-36(18-25-42)52(60)64-4/h5-29,53H,1-4H3/b37-27-,38-27-,39-28-,40-28-,41-29-,44-29-,45-43-,48-45-.
What are the key properties of methyl 4-[2,3,21-tris(4-methoxycarbonylphenyl)-23H-porphyrin-5-yl]benzoate?
methyl 4-[2,3,21-tris(4-methoxycarbonylphenyl)-23H-porphyrin-5-yl]benzoate has a molecular weight of 846.90 g/mol, XLogP of 10.27, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,3,21-tris(4-methoxycarbonylphenyl)-23H-porphyrin-5-yl]benzoate is sourced from PubChem (CID 174837960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).