S-[[4-[15-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate

C53H45IN4OS — CID 136693237

About S-[[4-[15-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate

S-[[4-[15-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate (PubChem CID 136693237) has the molecular formula C53H45IN4OS and a molecular weight of 912.94 g/mol. Its IUPAC name is S-[[4-[15-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate.

Molecular Properties

• Compound Name: S-[[4-[15-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate
• PubChem CID: 136693237
• Molecular Formula: C53H45IN4OS
• Molecular Weight: 912.94 g/mol
• Exact Mass: 912.24
• IUPAC Name: S-[[4-[15-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate
• SMILES: CC(=O)SCc1ccc(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4ccc(I)cc4)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C53H45IN4OS/c1-29-24-31(3)48(32(4)25-29)52-44-20-16-40(55-44)50(37-10-8-36(9-11-37)28-60-35(7)59)41-17-21-45(56-41)53(49-33(5)26-30(2)27-34(49)6)47-23-19-43(58-47)51(42-18-22-46(52)57-42)38-12-14-39(54)15-13-38/h8-27,55,58H,28H2,1-7H3/b50-40-,50-41-,51-42-,51-43-,52-44+,52-46+,53-45+,53-47+
• InChIKey: DECZJLPPVVLLEY-WTVSBRKVSA-N
• XLogP: 14.56
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.94
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[[4-[15-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate?

The IUPAC name of S-[[4-[15-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate (CID 136693237) is S-[[4-[15-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate.

What is the SMILES notation for S-[[4-[15-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate?

The canonical SMILES for S-[[4-[15-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate is CC(=O)SCc1ccc(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4ccc(I)cc4)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of S-[[4-[15-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate?

The InChIKey is DECZJLPPVVLLEY-WTVSBRKVSA-N. The full InChI is InChI=1S/C53H45IN4OS/c1-29-24-31(3)48(32(4)25-29)52-44-20-16-40(55-44)50(37-10-8-36(9-11-37)28-60-35(7)59)41-17-21-45(56-41)53(49-33(5)26-30(2)27-34(49)6)47-23-19-43(58-47)51(42-18-22-46(52)57-42)38-12-14-39(54)15-13-38/h8-27,55,58H,28H2,1-7H3/b50-40-,50-41-,51-42-,51-43-,52-44+,52-46+,53-45+,53-47+.

What are the key properties of S-[[4-[15-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate?

S-[[4-[15-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate has a molecular weight of 912.94 g/mol, XLogP of 14.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for S-[[4-[15-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate is sourced from PubChem (CID 136693237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).