zinc 5,15-bis[4-(3-methylsulfonylpropoxy)phenyl]porphyrin-21,22-diide

C40H36N4O6S2Zn — CID 10327984

IUPACzinc 5,15-bis[4-(3-methylsulfonylpropoxy)phenyl]porphyrin-21,22-diide
SMILESCS(=O)(=O)CCCOc1ccc(-c2c3nc(cc4ccc([n-]4)c(-c4ccc(OCCCS(C)(=O)=O)cc4)c4ccc(cc5nc2C=C5)[n-]4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C40H36N4O6S2.Zn/c1-51(45,46)23-3-21-49-33-13-5-27(6-14-33)39-35-17-9-29(41-35)25-31-11-19-37(43-31)40(38-20-12-32(44-38)26-30-10-18-36(39)42-30)28-7-15-34(16-8-28)50-22-4-24-52(2,47)48;/h5-20,25-26H,3-4,21-24H2,1-2H3;/q-2;+2/b29-25-,30-26-,31-25-,32-26-,39-35-,39-36-,40-37-,40-38-;
InChIKeyJATMPLLKXMPJIU-NEBHXPRCSA-N
MW798.27 g/mol
LogP6.87
Rot. Bonds12

About zinc 5,15-bis[4-(3-methylsulfonylpropoxy)phenyl]porphyrin-21,22-diide

zinc 5,15-bis[4-(3-methylsulfonylpropoxy)phenyl]porphyrin-21,22-diide (PubChem CID 10327984) has the molecular formula C40H36N4O6S2Zn and a molecular weight of 798.27 g/mol. Its IUPAC name is zinc 5,15-bis[4-(3-methylsulfonylpropoxy)phenyl]porphyrin-21,22-diide.

Molecular Properties

Compound Namezinc 5,15-bis[4-(3-methylsulfonylpropoxy)phenyl]porphyrin-21,22-diide
PubChem CID10327984
Molecular FormulaC40H36N4O6S2Zn
Molecular Weight798.27 g/mol
Exact Mass796.14
IUPAC Namezinc 5,15-bis[4-(3-methylsulfonylpropoxy)phenyl]porphyrin-21,22-diide
SMILESCS(=O)(=O)CCCOc1ccc(-c2c3nc(cc4ccc([n-]4)c(-c4ccc(OCCCS(C)(=O)=O)cc4)c4ccc(cc5nc2C=C5)[n-]4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C40H36N4O6S2.Zn/c1-51(45,46)23-3-21-49-33-13-5-27(6-14-33)39-35-17-9-29(41-35)25-31-11-19-37(43-31)40(38-20-12-32(44-38)26-30-10-18-36(39)42-30)28-7-15-34(16-8-28)50-22-4-24-52(2,47)48;/h5-20,25-26H,3-4,21-24H2,1-2H3;/q-2;+2/b29-25-,30-26-,31-25-,32-26-,39-35-,39-36-,40-37-,40-38-;
InChIKeyJATMPLLKXMPJIU-NEBHXPRCSA-N
XLogP6.87
TPSA140.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.27
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc 5,15-bis[4-(3-methylsulfonylpropoxy)phenyl]porphyrin-21,22-diide?
The IUPAC name of zinc 5,15-bis[4-(3-methylsulfonylpropoxy)phenyl]porphyrin-21,22-diide (CID 10327984) is zinc 5,15-bis[4-(3-methylsulfonylpropoxy)phenyl]porphyrin-21,22-diide.
What is the SMILES notation for zinc 5,15-bis[4-(3-methylsulfonylpropoxy)phenyl]porphyrin-21,22-diide?
The canonical SMILES for zinc 5,15-bis[4-(3-methylsulfonylpropoxy)phenyl]porphyrin-21,22-diide is CS(=O)(=O)CCCOc1ccc(-c2c3nc(cc4ccc([n-]4)c(-c4ccc(OCCCS(C)(=O)=O)cc4)c4ccc(cc5nc2C=C5)[n-]4)C=C3)cc1.[Zn+2].
What is the InChIKey of zinc 5,15-bis[4-(3-methylsulfonylpropoxy)phenyl]porphyrin-21,22-diide?
The InChIKey is JATMPLLKXMPJIU-NEBHXPRCSA-N. The full InChI is InChI=1S/C40H36N4O6S2.Zn/c1-51(45,46)23-3-21-49-33-13-5-27(6-14-33)39-35-17-9-29(41-35)25-31-11-19-37(43-31)40(38-20-12-32(44-38)26-30-10-18-36(39)42-30)28-7-15-34(16-8-28)50-22-4-24-52(2,47)48;/h5-20,25-26H,3-4,21-24H2,1-2H3;/q-2;+2/b29-25-,30-26-,31-25-,32-26-,39-35-,39-36-,40-37-,40-38-;.
What are the key properties of zinc 5,15-bis[4-(3-methylsulfonylpropoxy)phenyl]porphyrin-21,22-diide?
zinc 5,15-bis[4-(3-methylsulfonylpropoxy)phenyl]porphyrin-21,22-diide has a molecular weight of 798.27 g/mol, XLogP of 6.87, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 5,15-bis[4-(3-methylsulfonylpropoxy)phenyl]porphyrin-21,22-diide is sourced from PubChem (CID 10327984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).