S-[4-[15-(4-acetylsulfanylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate

C48H34N4O2S2 — CID 136717588

IUPACS-[4-[15-(4-acetylsulfanylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccc(SC(C)=O)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C48H34N4O2S2/c1-29(53)55-35-17-13-33(14-18-35)47-41-25-21-37(49-41)45(31-9-5-3-6-10-31)39-23-27-43(51-39)48(34-15-19-36(20-16-34)56-30(2)54)44-28-24-40(52-44)46(32-11-7-4-8-12-32)38-22-26-42(47)50-38/h3-28,49,52H,1-2H3/b45-37-,45-39-,46-38-,46-40-,47-41-,47-42-,48-43-,48-44-
InChIKeyGMTZNQFUSGBXOO-UDTYQVGYSA-N
MW762.96 g/mol
LogP12.60
Rot. Bonds6

About S-[4-[15-(4-acetylsulfanylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate

S-[4-[15-(4-acetylsulfanylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate (PubChem CID 136717588) has the molecular formula C48H34N4O2S2 and a molecular weight of 762.96 g/mol. Its IUPAC name is S-[4-[15-(4-acetylsulfanylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[15-(4-acetylsulfanylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate
PubChem CID136717588
Molecular FormulaC48H34N4O2S2
Molecular Weight762.96 g/mol
Exact Mass762.21
IUPAC NameS-[4-[15-(4-acetylsulfanylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccc(SC(C)=O)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C48H34N4O2S2/c1-29(53)55-35-17-13-33(14-18-35)47-41-25-21-37(49-41)45(31-9-5-3-6-10-31)39-23-27-43(51-39)48(34-15-19-36(20-16-34)56-30(2)54)44-28-24-40(52-44)46(32-11-7-4-8-12-32)38-22-26-42(47)50-38/h3-28,49,52H,1-2H3/b45-37-,45-39-,46-38-,46-40-,47-41-,47-42-,48-43-,48-44-
InChIKeyGMTZNQFUSGBXOO-UDTYQVGYSA-N
XLogP12.60
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.96
LogP ≤ 512.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[4-[15-(4-acetylsulfanylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate with MolForge

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Related Compounds

[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]sulfanylmethanedithioic acid
CID 137302487
4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
CID 136902021
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
N-methyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide
CID 136642660
CID 175208777
CID 175208777
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341
boric acid;manganese;5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 158544247
[4-[10,15-bis[4-(2-methylprop-2-enoyloxy)phenyl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate
CID 136908134
manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
CID 11657844
acetic acid;5,10,15,20-tetrapyridin-4-yl-21,23-dihydroporphyrin
CID 135956863
4-[10,15-diphenyl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 135431079
zinc S-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate
CID 22834982

Frequently Asked Questions

What is the IUPAC name of S-[4-[15-(4-acetylsulfanylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate?
The IUPAC name of S-[4-[15-(4-acetylsulfanylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate (CID 136717588) is S-[4-[15-(4-acetylsulfanylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[15-(4-acetylsulfanylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[15-(4-acetylsulfanylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate is CC(=O)Sc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccc(SC(C)=O)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of S-[4-[15-(4-acetylsulfanylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate?
The InChIKey is GMTZNQFUSGBXOO-UDTYQVGYSA-N. The full InChI is InChI=1S/C48H34N4O2S2/c1-29(53)55-35-17-13-33(14-18-35)47-41-25-21-37(49-41)45(31-9-5-3-6-10-31)39-23-27-43(51-39)48(34-15-19-36(20-16-34)56-30(2)54)44-28-24-40(52-44)46(32-11-7-4-8-12-32)38-22-26-42(47)50-38/h3-28,49,52H,1-2H3/b45-37-,45-39-,46-38-,46-40-,47-41-,47-42-,48-43-,48-44-.
What are the key properties of S-[4-[15-(4-acetylsulfanylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate?
S-[4-[15-(4-acetylsulfanylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate has a molecular weight of 762.96 g/mol, XLogP of 12.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[15-(4-acetylsulfanylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate is sourced from PubChem (CID 136717588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).