S-[5-[4-[15-[4-(5-acetylsulfanylpentoxy)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]pentyl] ethanethioate

C46H48N4O4S2 — CID 91162090

IUPACS-[5-[4-[15-[4-(5-acetylsulfanylpentoxy)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]pentyl] ethanethioate
SMILESCC(=O)SCCCCCOc1ccc(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3ccc(OCCCCCSC(C)=O)cc3)=c3ccc([nH]3)=Cc3ccc2[nH]3)cc1
InChIInChI=1S/C46H48N4O4S2/c1-31(51)55-27-7-3-5-25-53-39-17-9-33(10-18-39)45-41-21-13-35(47-41)29-37-15-23-43(49-37)46(44-24-16-38(50-44)30-36-14-22-42(45)48-36)34-11-19-40(20-12-34)54-26-6-4-8-28-56-32(2)52/h9-24,29-30,47-50H,3-8,25-28H2,1-2H3
InChIKeyZRBFKMGMLDINEU-UHFFFAOYSA-N
MW785.05 g/mol
LogP7.12
Rot. Bonds16

About S-[5-[4-[15-[4-(5-acetylsulfanylpentoxy)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]pentyl] ethanethioate

S-[5-[4-[15-[4-(5-acetylsulfanylpentoxy)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]pentyl] ethanethioate (PubChem CID 91162090) has the molecular formula C46H48N4O4S2 and a molecular weight of 785.05 g/mol. Its IUPAC name is S-[5-[4-[15-[4-(5-acetylsulfanylpentoxy)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]pentyl] ethanethioate.

Molecular Properties

Compound NameS-[5-[4-[15-[4-(5-acetylsulfanylpentoxy)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]pentyl] ethanethioate
PubChem CID91162090
Molecular FormulaC46H48N4O4S2
Molecular Weight785.05 g/mol
Exact Mass784.31
IUPAC NameS-[5-[4-[15-[4-(5-acetylsulfanylpentoxy)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]pentyl] ethanethioate
SMILESCC(=O)SCCCCCOc1ccc(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3ccc(OCCCCCSC(C)=O)cc3)=c3ccc([nH]3)=Cc3ccc2[nH]3)cc1
InChIInChI=1S/C46H48N4O4S2/c1-31(51)55-27-7-3-5-25-53-39-17-9-33(10-18-39)45-41-21-13-35(47-41)29-37-15-23-43(49-37)46(44-24-16-38(50-44)30-36-14-22-42(45)48-36)34-11-19-40(20-12-34)54-26-6-4-8-28-56-32(2)52/h9-24,29-30,47-50H,3-8,25-28H2,1-2H3
InChIKeyZRBFKMGMLDINEU-UHFFFAOYSA-N
XLogP7.12
TPSA115.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.05
LogP ≤ 57.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

(2Z)-3-methoxy-5-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride
CID 166635825
5,10,15,20-Tetrakis(4-ethoxyphenyl)-21H,23H-porphine
CID 135476644
5,10,15,20-Tetrakis(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin
CID 417161
5,10,15,20-Tetrakis(2-hexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin
CID 91224675
5,10,15,20-Tetrakis(4-prop-2-enoxyphenyl)-21,22,23,24-tetrahydroporphyrin
CID 91440385
5,10,15,20-Tetrakis-(4-(hexyloxy) phenyl)-porphyrin
CID 136171992
5,10,15,20-Tetrakis(p-n-hexadecyloxyphenyl)porphyrin
CID 136341132
Trimethyl-[3-[3-[15-[3-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium
CID 91221053
5,15-Bis(4-fluoro-3-methylphenyl)-10,20-bis(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin
CID 123886817
[(5Z)-2-(4-ethoxyphenyl)-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane
CID 145065468
[(5Z)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane
CID 145065482
[[(5Z)-5-[1-[(5Z)-5-[[5-[(3Z)-4-azanidylhexa-3,5-dien-1-yn-3-yl]-1H-pyrrol-2-yl]-[4-(2-butyloctoxy)-3-fluorophenyl]methylidene]pyrrol-2-yl]prop-2-ynylidene]pyrrol-2-yl]-[4-(2-butyloctoxy)-3-fluorophenyl]methylidene]zinc
CID 153532905

Frequently Asked Questions

What is the IUPAC name of S-[5-[4-[15-[4-(5-acetylsulfanylpentoxy)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]pentyl] ethanethioate?
The IUPAC name of S-[5-[4-[15-[4-(5-acetylsulfanylpentoxy)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]pentyl] ethanethioate (CID 91162090) is S-[5-[4-[15-[4-(5-acetylsulfanylpentoxy)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]pentyl] ethanethioate.
What is the SMILES notation for S-[5-[4-[15-[4-(5-acetylsulfanylpentoxy)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]pentyl] ethanethioate?
The canonical SMILES for S-[5-[4-[15-[4-(5-acetylsulfanylpentoxy)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]pentyl] ethanethioate is CC(=O)SCCCCCOc1ccc(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3ccc(OCCCCCSC(C)=O)cc3)=c3ccc([nH]3)=Cc3ccc2[nH]3)cc1.
What is the InChIKey of S-[5-[4-[15-[4-(5-acetylsulfanylpentoxy)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]pentyl] ethanethioate?
The InChIKey is ZRBFKMGMLDINEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N4O4S2/c1-31(51)55-27-7-3-5-25-53-39-17-9-33(10-18-39)45-41-21-13-35(47-41)29-37-15-23-43(49-37)46(44-24-16-38(50-44)30-36-14-22-42(45)48-36)34-11-19-40(20-12-34)54-26-6-4-8-28-56-32(2)52/h9-24,29-30,47-50H,3-8,25-28H2,1-2H3.
What are the key properties of S-[5-[4-[15-[4-(5-acetylsulfanylpentoxy)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]pentyl] ethanethioate?
S-[5-[4-[15-[4-(5-acetylsulfanylpentoxy)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]pentyl] ethanethioate has a molecular weight of 785.05 g/mol, XLogP of 7.12, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-[4-[15-[4-(5-acetylsulfanylpentoxy)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]pentyl] ethanethioate is sourced from PubChem (CID 91162090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).