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

C48H42N4O2S — CID 135489289

IUPACS-[[4-[15-formyl-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1ccc(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(C=O)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C48H42N4O2S/c1-26-20-28(3)44(29(4)21-26)47-40-14-12-36(49-40)35(24-53)37-13-15-41(50-37)48(45-30(5)22-27(2)23-31(45)6)43-19-17-39(52-43)46(38-16-18-42(47)51-38)34-10-8-33(9-11-34)25-55-32(7)54/h8-24,49,52H,25H2,1-7H3/b36-35-,37-35-,46-38-,46-39-,47-40+,47-42+,48-41+,48-43+
InChIKeyMMMQQWIWYGWUFP-CZDGZMTGSA-N
MW738.96 g/mol
LogP12.10
Rot. Bonds6

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

S-[[4-[15-formyl-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate (PubChem CID 135489289) has the molecular formula C48H42N4O2S and a molecular weight of 738.96 g/mol. Its IUPAC name is S-[[4-[15-formyl-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[4-[15-formyl-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate
PubChem CID135489289
Molecular FormulaC48H42N4O2S
Molecular Weight738.96 g/mol
Exact Mass738.30
IUPAC NameS-[[4-[15-formyl-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1ccc(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(C=O)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C48H42N4O2S/c1-26-20-28(3)44(29(4)21-26)47-40-14-12-36(49-40)35(24-53)37-13-15-41(50-37)48(45-30(5)22-27(2)23-31(45)6)43-19-17-39(52-43)46(38-16-18-42(47)51-38)34-10-8-33(9-11-34)25-55-32(7)54/h8-24,49,52H,25H2,1-7H3/b36-35-,37-35-,46-38-,46-39-,47-40+,47-42+,48-41+,48-43+
InChIKeyMMMQQWIWYGWUFP-CZDGZMTGSA-N
XLogP12.10
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.96
LogP ≤ 512.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[[4-[15-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate
CID 136693237
10,20-bis(4-tert-butylphenyl)-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carbaldehyde
CID 135423412
zinc S-[[4-[15-(4-formylphenyl)-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]methyl] ethanethioate
CID 11308976
10,20-bis(4-methylphenyl)-5-(4-prop-2-enylphenyl)-15-(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 11411742
10,20-bis(4-methylphenyl)-15-[(E)-3-oxobut-1-enyl]-21,23-dihydroporphyrin-5-carbaldehyde
CID 136754012
10-[4-(azidomethyl)phenyl]-5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin
CID 11679135
S-[5-[4-[10,15,20-tris[4-(5-acetylsulfanylpentyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentyl] ethanethioate
CID 135424303
5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 137254083
4-[15-(1-methylimidazol-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde
CID 136805827
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
4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-N,N-bis[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]aniline
CID 102500799
15-(4-bromophenyl)-5-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 10920069

Frequently Asked Questions

What is the IUPAC name of S-[[4-[15-formyl-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate?
The IUPAC name of S-[[4-[15-formyl-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate (CID 135489289) is S-[[4-[15-formyl-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate.
What is the SMILES notation for S-[[4-[15-formyl-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate?
The canonical SMILES for S-[[4-[15-formyl-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(C=O)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of S-[[4-[15-formyl-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate?
The InChIKey is MMMQQWIWYGWUFP-CZDGZMTGSA-N. The full InChI is InChI=1S/C48H42N4O2S/c1-26-20-28(3)44(29(4)21-26)47-40-14-12-36(49-40)35(24-53)37-13-15-41(50-37)48(45-30(5)22-27(2)23-31(45)6)43-19-17-39(52-43)46(38-16-18-42(47)51-38)34-10-8-33(9-11-34)25-55-32(7)54/h8-24,49,52H,25H2,1-7H3/b36-35-,37-35-,46-38-,46-39-,47-40+,47-42+,48-41+,48-43+.
What are the key properties of S-[[4-[15-formyl-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate?
S-[[4-[15-formyl-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate has a molecular weight of 738.96 g/mol, XLogP of 12.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[4-[15-formyl-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate is sourced from PubChem (CID 135489289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).