Home > Compound List > Compound details
162224742 molecular structure
click picture or here to close

4-[7,12,17-tris(4-sulfophenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8(23),9,11,13,15,17,19-undecaen-2-yl]benzene-1-sulfonic acid

ChemBase ID: 130463
Molecular Formular: C44H30N4O12S4
Molecular Mass: 934.9886
Monoisotopic Mass: 934.07430642
SMILES and InChIs

SMILES:
c1cc(ccc1/C/1=c/2\cc/c(=C(/c3ccc([nH]3)/C(=C\3/C=CC(=N3)/C(=C\3/C=CC1=N3)/c1ccc(cc1)S(=O)(=O)O)/c1ccc(cc1)S(=O)(=O)O)\c1ccc(cc1)S(=O)(=O)O)/[nH]2)S(=O)(=O)O
Canonical SMILES:
OS(=O)(=O)c1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/c3[nH]c(/C(=C/4\N=C1C=C4)/c1ccc(cc1)S(=O)(=O)O)cc3)\c1ccc(cc1)S(=O)(=O)O)/[nH]2)/c1ccc(cc1)S(=O)(=O)O
InChI:
InChI=1S/C44H30N4O12S4/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57/h1-24,45-46H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKey:
YAVMDSYMZGJNES-LWQDQPMZSA-N

Cite this record

CBID:130463 http://www.chembase.cn/molecule-130463.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[7,12,17-tris(4-sulfophenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8(23),9,11,13,15,17,19-undecaen-2-yl]benzene-1-sulfonic acid
IUPAC Traditional name
4-[7,12,17-tris(4-sulfophenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8(23),9,11,13,15,17,19-undecaen-2-yl]benzenesulfonic acid
Synonyms
Tetraphenylporphine sulfonate
PubChem SID
162224742
PubChem CID
49561
Wikipedia Title
Tetraphenylporphine_sulfonate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.6782366  H Acceptors 14 
H Donor LogD (pH = 5.5) -1.6507255 
LogD (pH = 7.4) -1.5623059  Log P -2.216941 
Molar Refractivity 235.4914 cm3 Polarizability 102.918564 Å3
Polar Surface Area 274.84 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle