S-[4-[10,20-diheptyl-15-(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] ethanethioate

C46H54N6OS — CID 90800474

IUPACS-[4-[10,20-diheptyl-15-(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] ethanethioate
SMILESCCCCCCCC1=c2ccc([nH]2)=C(c2ccc(SC(C)=O)cc2)c2ccc([nH]2)C(CCCCCCC)=c2ccc([nH]2)=C(c2nccn2C)c2ccc1[nH]2
InChIInChI=1S/C46H54N6OS/c1-5-7-9-11-13-15-34-36-21-25-40(48-36)44(32-17-19-33(20-18-32)54-31(3)53)41-26-22-37(49-41)35(16-14-12-10-8-6-2)39-24-28-43(51-39)45(42-27-23-38(34)50-42)46-47-29-30-52(46)4/h17-30,48-51H,5-16H2,1-4H3
InChIKeyNOGIFQCUKLMOGF-UHFFFAOYSA-N
MW739.05 g/mol
LogP8.30
Rot. Bonds15

About S-[4-[10,20-diheptyl-15-(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] ethanethioate

S-[4-[10,20-diheptyl-15-(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] ethanethioate (PubChem CID 90800474) has the molecular formula C46H54N6OS and a molecular weight of 739.05 g/mol. Its IUPAC name is S-[4-[10,20-diheptyl-15-(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[10,20-diheptyl-15-(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] ethanethioate
PubChem CID90800474
Molecular FormulaC46H54N6OS
Molecular Weight739.05 g/mol
Exact Mass738.41
IUPAC NameS-[4-[10,20-diheptyl-15-(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] ethanethioate
SMILESCCCCCCCC1=c2ccc([nH]2)=C(c2ccc(SC(C)=O)cc2)c2ccc([nH]2)C(CCCCCCC)=c2ccc([nH]2)=C(c2nccn2C)c2ccc1[nH]2
InChIInChI=1S/C46H54N6OS/c1-5-7-9-11-13-15-34-36-21-25-40(48-36)44(32-17-19-33(20-18-32)54-31(3)53)41-26-22-37(49-41)35(16-14-12-10-8-6-2)39-24-28-43(51-39)45(42-27-23-38(34)50-42)46-47-29-30-52(46)4/h17-30,48-51H,5-16H2,1-4H3
InChIKeyNOGIFQCUKLMOGF-UHFFFAOYSA-N
XLogP8.30
TPSA98.05 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.05
LogP ≤ 58.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol
CID 91394215
1-methyl-2-nonylimidazole
CID 67393993
1-methyl-2-pentadecylimidazole
CID 68899434
5-(4-methylphenyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin
CID 91460206
5,10-di(tridecyl)-21,22,23,24-tetrahydroporphyrin
CID 91376378
2-dodecyl-1-methylimidazole;prop-2-enoic acid
CID 175068688
alumane;2-hexyl-1-methylimidazole;tetrahydrochloride
CID 174887731
1-heptyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116060
S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-3-dodecylphenyl]ethynyl]phenyl] ethanethioate
CID 10722205
bis(1-methyl-2-phenylimidazole);pentane
CID 134304641
1-methyl-2-[4-(1-methylimidazol-2-yl)phenyl]imidazole
CID 1088925
S-(1-decylpyridin-1-ium-4-yl) ethanethioate
CID 160989178

Frequently Asked Questions

What is the IUPAC name of S-[4-[10,20-diheptyl-15-(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] ethanethioate?
The IUPAC name of S-[4-[10,20-diheptyl-15-(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] ethanethioate (CID 90800474) is S-[4-[10,20-diheptyl-15-(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[10,20-diheptyl-15-(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[10,20-diheptyl-15-(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] ethanethioate is CCCCCCCC1=c2ccc([nH]2)=C(c2ccc(SC(C)=O)cc2)c2ccc([nH]2)C(CCCCCCC)=c2ccc([nH]2)=C(c2nccn2C)c2ccc1[nH]2.
What is the InChIKey of S-[4-[10,20-diheptyl-15-(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] ethanethioate?
The InChIKey is NOGIFQCUKLMOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N6OS/c1-5-7-9-11-13-15-34-36-21-25-40(48-36)44(32-17-19-33(20-18-32)54-31(3)53)41-26-22-37(49-41)35(16-14-12-10-8-6-2)39-24-28-43(51-39)45(42-27-23-38(34)50-42)46-47-29-30-52(46)4/h17-30,48-51H,5-16H2,1-4H3.
What are the key properties of S-[4-[10,20-diheptyl-15-(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] ethanethioate?
S-[4-[10,20-diheptyl-15-(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] ethanethioate has a molecular weight of 739.05 g/mol, XLogP of 8.30, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[10,20-diheptyl-15-(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] ethanethioate is sourced from PubChem (CID 90800474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).