zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]porphyrin-21,23-diid-5-yl]benzoate

C72H50N6O4Zn — CID 139261959

IUPACzinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]porphyrin-21,23-diid-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OC)cc4)c4ccc([n-]4)c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4nc(c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C72H51N6O4.Zn/c1-81-71(79)51-27-23-47(24-28-51)67-59-39-40-60(73-59)68(48-25-29-52(30-26-48)72(80)82-2)62-42-44-64(75-62)70(50-33-37-58(38-34-50)78(55-19-11-5-12-20-55)56-21-13-6-14-22-56)66-46-45-65(76-66)69(63-43-41-61(67)74-63)49-31-35-57(36-32-49)77(53-15-7-3-8-16-53)54-17-9-4-10-18-54;/h3-46H,1-2H3,(H-,73,74,75,76,79,80);/q-1;+2/p-1/b67-59-,67-61-,68-60-,68-62-,69-63-,69-65-,70-64-,70-66-;
InChIKeySTKQOLRCYZZSCL-ZMYOUSDQSA-M
MW1128.62 g/mol
LogP17.09
Rot. Bonds12

About zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]porphyrin-21,23-diid-5-yl]benzoate

zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]porphyrin-21,23-diid-5-yl]benzoate (PubChem CID 139261959) has the molecular formula C72H50N6O4Zn and a molecular weight of 1128.62 g/mol. Its IUPAC name is zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]porphyrin-21,23-diid-5-yl]benzoate.

Molecular Properties

Compound Namezinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]porphyrin-21,23-diid-5-yl]benzoate
PubChem CID139261959
Molecular FormulaC72H50N6O4Zn
Molecular Weight1128.62 g/mol
Exact Mass1126.32
IUPAC Namezinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]porphyrin-21,23-diid-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OC)cc4)c4ccc([n-]4)c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4nc(c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C72H51N6O4.Zn/c1-81-71(79)51-27-23-47(24-28-51)67-59-39-40-60(73-59)68(48-25-29-52(30-26-48)72(80)82-2)62-42-44-64(75-62)70(50-33-37-58(38-34-50)78(55-19-11-5-12-20-55)56-21-13-6-14-22-56)66-46-45-65(76-66)69(63-43-41-61(67)74-63)49-31-35-57(36-32-49)77(53-15-7-3-8-16-53)54-17-9-4-10-18-54;/h3-46H,1-2H3,(H-,73,74,75,76,79,80);/q-1;+2/p-1/b67-59-,67-61-,68-60-,68-62-,69-63-,69-65-,70-64-,70-66-;
InChIKeySTKQOLRCYZZSCL-ZMYOUSDQSA-M
XLogP17.09
TPSA113.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001128.62
LogP ≤ 517.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]porphyrin-21,23-diid-5-yl]benzoate?
The IUPAC name of zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]porphyrin-21,23-diid-5-yl]benzoate (CID 139261959) is zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]porphyrin-21,23-diid-5-yl]benzoate.
What is the SMILES notation for zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]porphyrin-21,23-diid-5-yl]benzoate?
The canonical SMILES for zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]porphyrin-21,23-diid-5-yl]benzoate is COC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OC)cc4)c4ccc([n-]4)c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4nc(c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2].
What is the InChIKey of zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]porphyrin-21,23-diid-5-yl]benzoate?
The InChIKey is STKQOLRCYZZSCL-ZMYOUSDQSA-M. The full InChI is InChI=1S/C72H51N6O4.Zn/c1-81-71(79)51-27-23-47(24-28-51)67-59-39-40-60(73-59)68(48-25-29-52(30-26-48)72(80)82-2)62-42-44-64(75-62)70(50-33-37-58(38-34-50)78(55-19-11-5-12-20-55)56-21-13-6-14-22-56)66-46-45-65(76-66)69(63-43-41-61(67)74-63)49-31-35-57(36-32-49)77(53-15-7-3-8-16-53)54-17-9-4-10-18-54;/h3-46H,1-2H3,(H-,73,74,75,76,79,80);/q-1;+2/p-1/b67-59-,67-61-,68-60-,68-62-,69-63-,69-65-,70-64-,70-66-;.
What are the key properties of zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]porphyrin-21,23-diid-5-yl]benzoate?
zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]porphyrin-21,23-diid-5-yl]benzoate has a molecular weight of 1128.62 g/mol, XLogP of 17.09, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis[4-(N-phenylanilino)phenyl]porphyrin-21,23-diid-5-yl]benzoate is sourced from PubChem (CID 139261959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).