S-[5-[4-[10,15,20-tris[4-(5-acetylsulfanylpentyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentyl] ethanethioate

C72H78N4O4S4 — CID 135424303

About S-[5-[4-[10,15,20-tris[4-(5-acetylsulfanylpentyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentyl] ethanethioate

S-[5-[4-[10,15,20-tris[4-(5-acetylsulfanylpentyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentyl] ethanethioate (PubChem CID 135424303) has the molecular formula C72H78N4O4S4 and a molecular weight of 1191.71 g/mol. Its IUPAC name is S-[5-[4-[10,15,20-tris[4-(5-acetylsulfanylpentyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentyl] ethanethioate.

Molecular Properties

• Compound Name: S-[5-[4-[10,15,20-tris[4-(5-acetylsulfanylpentyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentyl] ethanethioate
• PubChem CID: 135424303
• Molecular Formula: C72H78N4O4S4
• Molecular Weight: 1191.71 g/mol
• Exact Mass: 1190.49
• IUPAC Name: S-[5-[4-[10,15,20-tris[4-(5-acetylsulfanylpentyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentyl] ethanethioate
• SMILES: CC(=O)SCCCCCc1ccc(-c2c3nc(c(-c4ccc(CCCCCSC(C)=O)cc4)c4ccc([nH]4)c(-c4ccc(CCCCCSC(C)=O)cc4)c4nc(c(-c5ccc(CCCCCSC(C)=O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C72H78N4O4S4/c1-49(77)81-45-13-5-9-17-53-21-29-57(30-22-53)69-61-37-39-63(73-61)70(58-31-23-54(24-32-58)18-10-6-14-46-82-50(2)78)65-41-43-67(75-65)72(60-35-27-56(28-36-60)20-12-8-16-48-84-52(4)80)68-44-42-66(76-68)71(64-40-38-62(69)74-64)59-33-25-55(26-34-59)19-11-7-15-47-83-51(3)79/h21-44,73,76H,5-20,45-48H2,1-4H3/b69-61-,69-62-,70-63-,70-65-,71-64-,71-66-,72-67-,72-68-
• InChIKey: DXCDTXROFKCOSU-CIILXYKUSA-N
• XLogP: 19.29
• TPSA: 125.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1191.71
LogP ≤ 5	19.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[5-[4-[10,15,20-tris[4-(5-acetylsulfanylpentyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentyl] ethanethioate?

The IUPAC name of S-[5-[4-[10,15,20-tris[4-(5-acetylsulfanylpentyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentyl] ethanethioate (CID 135424303) is S-[5-[4-[10,15,20-tris[4-(5-acetylsulfanylpentyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentyl] ethanethioate.

What is the SMILES notation for S-[5-[4-[10,15,20-tris[4-(5-acetylsulfanylpentyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentyl] ethanethioate?

The canonical SMILES for S-[5-[4-[10,15,20-tris[4-(5-acetylsulfanylpentyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentyl] ethanethioate is CC(=O)SCCCCCc1ccc(-c2c3nc(c(-c4ccc(CCCCCSC(C)=O)cc4)c4ccc([nH]4)c(-c4ccc(CCCCCSC(C)=O)cc4)c4nc(c(-c5ccc(CCCCCSC(C)=O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of S-[5-[4-[10,15,20-tris[4-(5-acetylsulfanylpentyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentyl] ethanethioate?

The InChIKey is DXCDTXROFKCOSU-CIILXYKUSA-N. The full InChI is InChI=1S/C72H78N4O4S4/c1-49(77)81-45-13-5-9-17-53-21-29-57(30-22-53)69-61-37-39-63(73-61)70(58-31-23-54(24-32-58)18-10-6-14-46-82-50(2)78)65-41-43-67(75-65)72(60-35-27-56(28-36-60)20-12-8-16-48-84-52(4)80)68-44-42-66(76-68)71(64-40-38-62(69)74-64)59-33-25-55(26-34-59)19-11-7-15-47-83-51(3)79/h21-44,73,76H,5-20,45-48H2,1-4H3/b69-61-,69-62-,70-63-,70-65-,71-64-,71-66-,72-67-,72-68-.

What are the key properties of S-[5-[4-[10,15,20-tris[4-(5-acetylsulfanylpentyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentyl] ethanethioate?

S-[5-[4-[10,15,20-tris[4-(5-acetylsulfanylpentyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentyl] ethanethioate has a molecular weight of 1191.71 g/mol, XLogP of 19.29, 28 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for S-[5-[4-[10,15,20-tris[4-(5-acetylsulfanylpentyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentyl] ethanethioate is sourced from PubChem (CID 135424303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).