(3,5,7,8-tetraphenyl-17,18,20-trisulfinatooxy-22,24-dihydroporphyrin-2-yl) sulfite

C44H26N4O12S4-4 — CID 137225553

IUPAC(3,5,7,8-tetraphenyl-17,18,20-trisulfinatooxy-22,24-dihydroporphyrin-2-yl) sulfite
SMILESO=S([O-])OC1=C(c2ccccc2)c2nc1c(OS(=O)[O-])c1[nH]c(cc3nc(cc4[nH]c(c2-c2ccccc2)c(-c2ccccc2)c4-c2ccccc2)C=C3)c(OS(=O)[O-])c1OS(=O)[O-]
InChIInChI=1S/C44H30N4O12S4/c49-61(50)57-41-32-24-30-22-21-29(45-30)23-31-33(25-13-5-1-6-14-25)34(26-15-7-2-8-16-26)37(46-31)35(27-17-9-3-10-18-27)38-36(28-19-11-4-12-20-28)42(58-62(51)52)39(48-38)43(59-63(53)54)40(47-32)44(41)60-64(55)56/h1-24,46-47H,(H,49,50)(H,51,52)(H,53,54)(H,55,56)/p-4/b29-23-,30-24-,31-23-,32-24-,37-35-,38-35-,43-39+,43-40+
InChIKeyXMTKABHDBFJQLX-UUNBRFEWSA-J
MW930.98 g/mol
LogP7.73
Rot. Bonds12

About (3,5,7,8-tetraphenyl-17,18,20-trisulfinatooxy-22,24-dihydroporphyrin-2-yl) sulfite

(3,5,7,8-tetraphenyl-17,18,20-trisulfinatooxy-22,24-dihydroporphyrin-2-yl) sulfite (PubChem CID 137225553) has the molecular formula C44H26N4O12S4-4 and a molecular weight of 930.98 g/mol. Its IUPAC name is (3,5,7,8-tetraphenyl-17,18,20-trisulfinatooxy-22,24-dihydroporphyrin-2-yl) sulfite.

Molecular Properties

Compound Name(3,5,7,8-tetraphenyl-17,18,20-trisulfinatooxy-22,24-dihydroporphyrin-2-yl) sulfite
PubChem CID137225553
Molecular FormulaC44H26N4O12S4-4
Molecular Weight930.98 g/mol
Exact Mass930.05
IUPAC Name(3,5,7,8-tetraphenyl-17,18,20-trisulfinatooxy-22,24-dihydroporphyrin-2-yl) sulfite
SMILESO=S([O-])OC1=C(c2ccccc2)c2nc1c(OS(=O)[O-])c1[nH]c(cc3nc(cc4[nH]c(c2-c2ccccc2)c(-c2ccccc2)c4-c2ccccc2)C=C3)c(OS(=O)[O-])c1OS(=O)[O-]
InChIInChI=1S/C44H30N4O12S4/c49-61(50)57-41-32-24-30-22-21-29(45-30)23-31-33(25-13-5-1-6-14-25)34(26-15-7-2-8-16-26)37(46-31)35(27-17-9-3-10-18-27)38-36(28-19-11-4-12-20-28)42(58-62(51)52)39(48-38)43(59-63(53)54)40(47-32)44(41)60-64(55)56/h1-24,46-47H,(H,49,50)(H,51,52)(H,53,54)(H,55,56)/p-4/b29-23-,30-24-,31-23-,32-24-,37-35-,38-35-,43-39+,43-40+
InChIKeyXMTKABHDBFJQLX-UUNBRFEWSA-J
XLogP7.73
TPSA254.80 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.98
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

(3,5,7,8-tetraphenyl-22,24-dihydroporphyrin-2-yl) hydrogen sulfite
CID 137225556
gallane;2,3,5,7-tetraphenyl-21,23-dihydroporphyrin
CID 173010365
2,3,5,7,8,10,12,13,15,20-decakis-phenyl-21,23-dihydroporphyrin
CID 101343804
3,5-diphenyl-2,7-di(phenyl)-21,23-dihydroporphyrin;oxovanadium(2+)
CID 137217001
5,7-diphenyl-2,3-dipyridin-2-yl-21,23-dihydroporphyrin
CID 136619214
7,8,17,18-tetramethyl-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin
CID 102514058
9-nitro-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21,23-tridecaene
CID 136722397
ethyl 2-cyano-2-(5,7,8,10,15,17,18,20-octakis-phenyl-21,23-dihydroporphyrin-2-yl)acetate
CID 132938132
cobalt;2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 175010116
methyl 3-phenyl-21,24-dihydroporphyrin-2-carboxylate
CID 141483359
manganese;2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 175069416
12-nitro-5,10,15,20-tetraphenyl-2,3-dithiophen-2-yl-21,23-dihydroporphyrin
CID 136710959

Frequently Asked Questions

What is the IUPAC name of (3,5,7,8-tetraphenyl-17,18,20-trisulfinatooxy-22,24-dihydroporphyrin-2-yl) sulfite?
The IUPAC name of (3,5,7,8-tetraphenyl-17,18,20-trisulfinatooxy-22,24-dihydroporphyrin-2-yl) sulfite (CID 137225553) is (3,5,7,8-tetraphenyl-17,18,20-trisulfinatooxy-22,24-dihydroporphyrin-2-yl) sulfite.
What is the SMILES notation for (3,5,7,8-tetraphenyl-17,18,20-trisulfinatooxy-22,24-dihydroporphyrin-2-yl) sulfite?
The canonical SMILES for (3,5,7,8-tetraphenyl-17,18,20-trisulfinatooxy-22,24-dihydroporphyrin-2-yl) sulfite is O=S([O-])OC1=C(c2ccccc2)c2nc1c(OS(=O)[O-])c1[nH]c(cc3nc(cc4[nH]c(c2-c2ccccc2)c(-c2ccccc2)c4-c2ccccc2)C=C3)c(OS(=O)[O-])c1OS(=O)[O-].
What is the InChIKey of (3,5,7,8-tetraphenyl-17,18,20-trisulfinatooxy-22,24-dihydroporphyrin-2-yl) sulfite?
The InChIKey is XMTKABHDBFJQLX-UUNBRFEWSA-J. The full InChI is InChI=1S/C44H30N4O12S4/c49-61(50)57-41-32-24-30-22-21-29(45-30)23-31-33(25-13-5-1-6-14-25)34(26-15-7-2-8-16-26)37(46-31)35(27-17-9-3-10-18-27)38-36(28-19-11-4-12-20-28)42(58-62(51)52)39(48-38)43(59-63(53)54)40(47-32)44(41)60-64(55)56/h1-24,46-47H,(H,49,50)(H,51,52)(H,53,54)(H,55,56)/p-4/b29-23-,30-24-,31-23-,32-24-,37-35-,38-35-,43-39+,43-40+.
What are the key properties of (3,5,7,8-tetraphenyl-17,18,20-trisulfinatooxy-22,24-dihydroporphyrin-2-yl) sulfite?
(3,5,7,8-tetraphenyl-17,18,20-trisulfinatooxy-22,24-dihydroporphyrin-2-yl) sulfite has a molecular weight of 930.98 g/mol, XLogP of 7.73, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,7,8-tetraphenyl-17,18,20-trisulfinatooxy-22,24-dihydroporphyrin-2-yl) sulfite is sourced from PubChem (CID 137225553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).