copper;methylsulfinylmethane;nitrobenzene;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid

C80H72CuN8O20S4 — CID 139195079

IUPACcopper;methylsulfinylmethane;nitrobenzene;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid
SMILESCS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.O=C(O)c1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C(=O)O)cc3)c3ccc([n-]3)[C+](c3ccc(C(=O)O)cc3)c3ccc([n-]3)[C+](c3ccc(C(=O)O)cc3)c3ccc2[n-]3)cc1.O=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1.[Cu]
InChIInChI=1S/C48H28N4O8.4C6H5NO2.4C2H6OS.Cu/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;4*8-7(9)6-4-2-1-3-5-6;4*1-4(2)3;/h1-24H,(H,53,54)(H,55,56)(H,57,58)(H,59,60);4*1-5H;4*1-2H3;
InChIKeyGBJDTEWPBMUHCG-UHFFFAOYSA-N
MW1657.31 g/mol
LogP13.05
Rot. Bonds12

About copper;methylsulfinylmethane;nitrobenzene;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid

copper;methylsulfinylmethane;nitrobenzene;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid (PubChem CID 139195079) has the molecular formula C80H72CuN8O20S4 and a molecular weight of 1657.31 g/mol. Its IUPAC name is copper;methylsulfinylmethane;nitrobenzene;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid.

Molecular Properties

Compound Namecopper;methylsulfinylmethane;nitrobenzene;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid
PubChem CID139195079
Molecular FormulaC80H72CuN8O20S4
Molecular Weight1657.31 g/mol
Exact Mass1655.30
IUPAC Namecopper;methylsulfinylmethane;nitrobenzene;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid
SMILESCS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.O=C(O)c1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C(=O)O)cc3)c3ccc([n-]3)[C+](c3ccc(C(=O)O)cc3)c3ccc([n-]3)[C+](c3ccc(C(=O)O)cc3)c3ccc2[n-]3)cc1.O=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1.[Cu]
InChIInChI=1S/C48H28N4O8.4C6H5NO2.4C2H6OS.Cu/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;4*8-7(9)6-4-2-1-3-5-6;4*1-4(2)3;/h1-24H,(H,53,54)(H,55,56)(H,57,58)(H,59,60);4*1-5H;4*1-2H3;
InChIKeyGBJDTEWPBMUHCG-UHFFFAOYSA-N
XLogP13.05
TPSA446.44 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001657.31
LogP ≤ 513.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze copper;methylsulfinylmethane;nitrobenzene;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid with MolForge

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Related Compounds

[5,10,15,20-tetrakis(4-carboxyphenyl)porphyrinato]palladium(II)-N,N'-dimethylformamide-water (1/4/4)
CID 139060332
Oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tungsten;benzoate
CID 139137374
Methylsulfinylmethane;nickel;bis(propan-2-one);bis(4-pyridin-4-ylpyridine);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid
CID 139171992
Bis(dichloromethane);methylsulfinylmethane;nickel;bis(4-pyridin-4-ylpyridine);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid
CID 139171993
Methylsulfinylmethane;palladium;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid
CID 139195168
aqua[20-(4-carboxyphenyl)-5,10,15-triphenylporphyrinato]zinc(II) nitrobenzene disolvate
CID 168307860
3,5-Difluoromobenzoate-tin-tetraiodoporphrin
CID 139205341

Frequently Asked Questions

What is the IUPAC name of copper;methylsulfinylmethane;nitrobenzene;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid?
The IUPAC name of copper;methylsulfinylmethane;nitrobenzene;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid (CID 139195079) is copper;methylsulfinylmethane;nitrobenzene;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid.
What is the SMILES notation for copper;methylsulfinylmethane;nitrobenzene;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid?
The canonical SMILES for copper;methylsulfinylmethane;nitrobenzene;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid is CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.O=C(O)c1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C(=O)O)cc3)c3ccc([n-]3)[C+](c3ccc(C(=O)O)cc3)c3ccc([n-]3)[C+](c3ccc(C(=O)O)cc3)c3ccc2[n-]3)cc1.O=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1.[Cu].
What is the InChIKey of copper;methylsulfinylmethane;nitrobenzene;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid?
The InChIKey is GBJDTEWPBMUHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4O8.4C6H5NO2.4C2H6OS.Cu/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;4*8-7(9)6-4-2-1-3-5-6;4*1-4(2)3;/h1-24H,(H,53,54)(H,55,56)(H,57,58)(H,59,60);4*1-5H;4*1-2H3;.
What are the key properties of copper;methylsulfinylmethane;nitrobenzene;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid?
copper;methylsulfinylmethane;nitrobenzene;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid has a molecular weight of 1657.31 g/mol, XLogP of 13.05, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for copper;methylsulfinylmethane;nitrobenzene;4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid is sourced from PubChem (CID 139195079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).