zinc S-[[4-[15-(4-formylphenyl)-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]methyl] ethanethioate

C54H44N4O2SZn — CID 11308976

IUPACzinc S-[[4-[15-(4-formylphenyl)-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1ccc(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([n-]4)c(-c4ccc(C=O)cc4)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C54H45N4O2S.Zn/c1-30-24-32(3)49(33(4)25-30)53-45-20-16-41(55-45)51(39-12-8-37(28-59)9-13-39)42-17-21-46(56-42)54(50-34(5)26-31(2)27-35(50)6)48-23-19-44(58-48)52(43-18-22-47(53)57-43)40-14-10-38(11-15-40)29-61-36(7)60;/h8-28H,29H2,1-7H3,(H-,55,56,57,58,59);/q-1;+2/p-1/b51-41-,51-42-,52-43-,52-44-,53-45+,53-47+,54-46+,54-48+;
InChIKeyIRCXXWYNPHOUQA-SZPXWFBOSA-M
MW878.43 g/mol
LogP13.02
Rot. Bonds7

About zinc S-[[4-[15-(4-formylphenyl)-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]methyl] ethanethioate

zinc S-[[4-[15-(4-formylphenyl)-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]methyl] ethanethioate (PubChem CID 11308976) has the molecular formula C54H44N4O2SZn and a molecular weight of 878.43 g/mol. Its IUPAC name is zinc S-[[4-[15-(4-formylphenyl)-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]methyl] ethanethioate.

Molecular Properties

Compound Namezinc S-[[4-[15-(4-formylphenyl)-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]methyl] ethanethioate
PubChem CID11308976
Molecular FormulaC54H44N4O2SZn
Molecular Weight878.43 g/mol
Exact Mass876.25
IUPAC Namezinc S-[[4-[15-(4-formylphenyl)-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1ccc(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([n-]4)c(-c4ccc(C=O)cc4)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C54H45N4O2S.Zn/c1-30-24-32(3)49(33(4)25-30)53-45-20-16-41(55-45)51(39-12-8-37(28-59)9-13-39)42-17-21-46(56-42)54(50-34(5)26-31(2)27-35(50)6)48-23-19-44(58-48)52(43-18-22-47(53)57-43)40-14-10-38(11-15-40)29-61-36(7)60;/h8-28H,29H2,1-7H3,(H-,55,56,57,58,59);/q-1;+2/p-1/b51-41-,51-42-,52-43-,52-44-,53-45+,53-47+,54-46+,54-48+;
InChIKeyIRCXXWYNPHOUQA-SZPXWFBOSA-M
XLogP13.02
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.43
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc S-[[4-[15-(4-formylphenyl)-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]methyl] ethanethioate?
The IUPAC name of zinc S-[[4-[15-(4-formylphenyl)-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]methyl] ethanethioate (CID 11308976) is zinc S-[[4-[15-(4-formylphenyl)-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]methyl] ethanethioate.
What is the SMILES notation for zinc S-[[4-[15-(4-formylphenyl)-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]methyl] ethanethioate?
The canonical SMILES for zinc S-[[4-[15-(4-formylphenyl)-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]methyl] ethanethioate is CC(=O)SCc1ccc(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([n-]4)c(-c4ccc(C=O)cc4)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2].
What is the InChIKey of zinc S-[[4-[15-(4-formylphenyl)-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]methyl] ethanethioate?
The InChIKey is IRCXXWYNPHOUQA-SZPXWFBOSA-M. The full InChI is InChI=1S/C54H45N4O2S.Zn/c1-30-24-32(3)49(33(4)25-30)53-45-20-16-41(55-45)51(39-12-8-37(28-59)9-13-39)42-17-21-46(56-42)54(50-34(5)26-31(2)27-35(50)6)48-23-19-44(58-48)52(43-18-22-47(53)57-43)40-14-10-38(11-15-40)29-61-36(7)60;/h8-28H,29H2,1-7H3,(H-,55,56,57,58,59);/q-1;+2/p-1/b51-41-,51-42-,52-43-,52-44-,53-45+,53-47+,54-46+,54-48+;.
What are the key properties of zinc S-[[4-[15-(4-formylphenyl)-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]methyl] ethanethioate?
zinc S-[[4-[15-(4-formylphenyl)-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]methyl] ethanethioate has a molecular weight of 878.43 g/mol, XLogP of 13.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc S-[[4-[15-(4-formylphenyl)-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]methyl] ethanethioate is sourced from PubChem (CID 11308976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).