zinc S-[5-[5-[5-[15-[5-[5-(5-acetylsulfanylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-10,20-dipentylporphyrin-22,24-diid-5-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl] ethanethioate

C58H48N4O2S8Zn — CID 59538418

IUPACzinc S-[5-[5-[5-[15-[5-[5-(5-acetylsulfanylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-10,20-dipentylporphyrin-22,24-diid-5-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl] ethanethioate
SMILESCCCCCc1c2nc(c(-c3ccc(-c4ccc(-c5ccc(SC(C)=O)s5)s4)s3)c3ccc([n-]3)c(CCCCC)c3nc(c(-c4ccc(-c5ccc(-c6ccc(SC(C)=O)s6)s5)s4)c4ccc1[n-]4)C=C3)C=C2.[Zn+2]
InChIInChI=1S/C58H48N4O2S8.Zn/c1-5-7-9-11-35-37-13-17-41(59-37)57(53-27-25-47(69-53)45-21-23-49(67-45)51-29-31-55(71-51)65-33(3)63)43-19-15-39(61-43)36(12-10-8-6-2)40-16-20-44(62-40)58(42-18-14-38(35)60-42)54-28-26-48(70-54)46-22-24-50(68-46)52-30-32-56(72-52)66-34(4)64;/h13-32H,5-12H2,1-4H3;/q-2;+2/b37-35-,38-35-,39-36-,40-36-,57-41+,57-43+,58-42+,58-44+;
InChIKeyNBDIIGXAXKVTPK-UAEGQNBNSA-N
MW1154.97 g/mol
LogP19.02
Rot. Bonds16

About zinc S-[5-[5-[5-[15-[5-[5-(5-acetylsulfanylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-10,20-dipentylporphyrin-22,24-diid-5-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl] ethanethioate

zinc S-[5-[5-[5-[15-[5-[5-(5-acetylsulfanylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-10,20-dipentylporphyrin-22,24-diid-5-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl] ethanethioate (PubChem CID 59538418) has the molecular formula C58H48N4O2S8Zn and a molecular weight of 1154.97 g/mol. Its IUPAC name is zinc S-[5-[5-[5-[15-[5-[5-(5-acetylsulfanylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-10,20-dipentylporphyrin-22,24-diid-5-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl] ethanethioate.

Molecular Properties

Compound Namezinc S-[5-[5-[5-[15-[5-[5-(5-acetylsulfanylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-10,20-dipentylporphyrin-22,24-diid-5-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl] ethanethioate
PubChem CID59538418
Molecular FormulaC58H48N4O2S8Zn
Molecular Weight1154.97 g/mol
Exact Mass1152.08
IUPAC Namezinc S-[5-[5-[5-[15-[5-[5-(5-acetylsulfanylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-10,20-dipentylporphyrin-22,24-diid-5-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl] ethanethioate
SMILESCCCCCc1c2nc(c(-c3ccc(-c4ccc(-c5ccc(SC(C)=O)s5)s4)s3)c3ccc([n-]3)c(CCCCC)c3nc(c(-c4ccc(-c5ccc(-c6ccc(SC(C)=O)s6)s5)s4)c4ccc1[n-]4)C=C3)C=C2.[Zn+2]
InChIInChI=1S/C58H48N4O2S8.Zn/c1-5-7-9-11-35-37-13-17-41(59-37)57(53-27-25-47(69-53)45-21-23-49(67-45)51-29-31-55(71-51)65-33(3)63)43-19-15-39(61-43)36(12-10-8-6-2)40-16-20-44(62-40)58(42-18-14-38(35)60-42)54-28-26-48(70-54)46-22-24-50(68-46)52-30-32-56(72-52)66-34(4)64;/h13-32H,5-12H2,1-4H3;/q-2;+2/b37-35-,38-35-,39-36-,40-36-,57-41+,57-43+,58-42+,58-44+;
InChIKeyNBDIIGXAXKVTPK-UAEGQNBNSA-N
XLogP19.02
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001154.97
LogP ≤ 519.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze zinc S-[5-[5-[5-[15-[5-[5-(5-acetylsulfanylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-10,20-dipentylporphyrin-22,24-diid-5-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl] ethanethioate with MolForge

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Related Compounds

zinc 5,10,15-triiodo-20-nonylporphyrin-22,24-diide
CID 58774140
zinc [4-[10-[4-(hydroxymethyl)phenyl]-15,20-di(undecyl)porphyrin-23,24-diid-5-yl]phenyl]methanol
CID 15970558
5,15-dibutyl-10,20-diphenylporphyrin-22,24-diide;nickel(2+)
CID 11114854
dizinc;5-[3-[10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin-22,24-diid-5-yl]phenyl]-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin-22,24-diide
CID 22835449
dizinc;5-butyl-15-[15-butyl-10,20-bis(3-methoxyphenyl)porphyrin-22,24-diid-5-yl]-10,20-bis(3-methoxyphenyl)porphyrin-22,24-diide
CID 71746166
zinc 5-bromo-15-butyl-10,20-bis(3-methoxyphenyl)porphyrin-22,24-diide
CID 56651772
S-[5-[5-[5-(5-formyl-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl] ethanethioate
CID 101025709
zinc 5-butyl-10,20-bis(3-methoxyphenyl)-15-(2-phenylethynyl)porphyrin-22,24-diide
CID 56652116
5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin
CID 86045230
zinc 5,10,15,20-tetra(tridecan-7-yl)porphyrin-22,24-diide
CID 11159087
S-[6-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]hexyl] ethanethioate
CID 101498885
2-(10-dodecylanthracen-9-yl)-5-[5-(10-dodecylanthracen-9-yl)thiophen-2-yl]thiophene
CID 88569472

Frequently Asked Questions

What is the IUPAC name of zinc S-[5-[5-[5-[15-[5-[5-(5-acetylsulfanylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-10,20-dipentylporphyrin-22,24-diid-5-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl] ethanethioate?
The IUPAC name of zinc S-[5-[5-[5-[15-[5-[5-(5-acetylsulfanylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-10,20-dipentylporphyrin-22,24-diid-5-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl] ethanethioate (CID 59538418) is zinc S-[5-[5-[5-[15-[5-[5-(5-acetylsulfanylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-10,20-dipentylporphyrin-22,24-diid-5-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl] ethanethioate.
What is the SMILES notation for zinc S-[5-[5-[5-[15-[5-[5-(5-acetylsulfanylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-10,20-dipentylporphyrin-22,24-diid-5-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl] ethanethioate?
The canonical SMILES for zinc S-[5-[5-[5-[15-[5-[5-(5-acetylsulfanylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-10,20-dipentylporphyrin-22,24-diid-5-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl] ethanethioate is CCCCCc1c2nc(c(-c3ccc(-c4ccc(-c5ccc(SC(C)=O)s5)s4)s3)c3ccc([n-]3)c(CCCCC)c3nc(c(-c4ccc(-c5ccc(-c6ccc(SC(C)=O)s6)s5)s4)c4ccc1[n-]4)C=C3)C=C2.[Zn+2].
What is the InChIKey of zinc S-[5-[5-[5-[15-[5-[5-(5-acetylsulfanylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-10,20-dipentylporphyrin-22,24-diid-5-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl] ethanethioate?
The InChIKey is NBDIIGXAXKVTPK-UAEGQNBNSA-N. The full InChI is InChI=1S/C58H48N4O2S8.Zn/c1-5-7-9-11-35-37-13-17-41(59-37)57(53-27-25-47(69-53)45-21-23-49(67-45)51-29-31-55(71-51)65-33(3)63)43-19-15-39(61-43)36(12-10-8-6-2)40-16-20-44(62-40)58(42-18-14-38(35)60-42)54-28-26-48(70-54)46-22-24-50(68-46)52-30-32-56(72-52)66-34(4)64;/h13-32H,5-12H2,1-4H3;/q-2;+2/b37-35-,38-35-,39-36-,40-36-,57-41+,57-43+,58-42+,58-44+;.
What are the key properties of zinc S-[5-[5-[5-[15-[5-[5-(5-acetylsulfanylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-10,20-dipentylporphyrin-22,24-diid-5-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl] ethanethioate?
zinc S-[5-[5-[5-[15-[5-[5-(5-acetylsulfanylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-10,20-dipentylporphyrin-22,24-diid-5-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl] ethanethioate has a molecular weight of 1154.97 g/mol, XLogP of 19.02, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for zinc S-[5-[5-[5-[15-[5-[5-(5-acetylsulfanylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-10,20-dipentylporphyrin-22,24-diid-5-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl] ethanethioate is sourced from PubChem (CID 59538418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).