bis(3,5-difluorobenzoate);methylsulfinylmethane;5,10,15,20-tetrakis(4-iodophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+)

C62H42F4I4N4O6S2Sn — CID 139205341

IUPACbis(3,5-difluorobenzoate);methylsulfinylmethane;5,10,15,20-tetrakis(4-iodophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+)
SMILESCS(C)=O.CS(C)=O.Ic1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(I)cc3)c3ccc([n-]3)[C+](c3ccc(I)cc3)c3ccc([n-]3)[C+](c3ccc(I)cc3)c3ccc2[n-]3)cc1.O=C([O-])c1cc(F)cc(F)c1.O=C([O-])c1cc(F)cc(F)c1.[Sn+2]
InChIInChI=1S/C44H24I4N4.2C7H4F2O2.2C2H6OS.Sn/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27;2*8-5-1-4(7(10)11)2-6(9)3-5;2*1-4(2)3;/h1-24H;2*1-3H,(H,10,11);2*1-2H3;/q;;;;;+2/p-2
InChIKeyJBCAMVLHONXRGT-UHFFFAOYSA-L
MW1705.49 g/mol
LogP10.59
Rot. Bonds6

About bis(3,5-difluorobenzoate);methylsulfinylmethane;5,10,15,20-tetrakis(4-iodophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+)

bis(3,5-difluorobenzoate);methylsulfinylmethane;5,10,15,20-tetrakis(4-iodophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+) (PubChem CID 139205341) has the molecular formula C62H42F4I4N4O6S2Sn and a molecular weight of 1705.49 g/mol. Its IUPAC name is bis(3,5-difluorobenzoate);methylsulfinylmethane;5,10,15,20-tetrakis(4-iodophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+).

Molecular Properties

Compound Namebis(3,5-difluorobenzoate);methylsulfinylmethane;5,10,15,20-tetrakis(4-iodophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+)
PubChem CID139205341
Molecular FormulaC62H42F4I4N4O6S2Sn
Molecular Weight1705.49 g/mol
Exact Mass1705.77
IUPAC Namebis(3,5-difluorobenzoate);methylsulfinylmethane;5,10,15,20-tetrakis(4-iodophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+)
SMILESCS(C)=O.CS(C)=O.Ic1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(I)cc3)c3ccc([n-]3)[C+](c3ccc(I)cc3)c3ccc([n-]3)[C+](c3ccc(I)cc3)c3ccc2[n-]3)cc1.O=C([O-])c1cc(F)cc(F)c1.O=C([O-])c1cc(F)cc(F)c1.[Sn+2]
InChIInChI=1S/C44H24I4N4.2C7H4F2O2.2C2H6OS.Sn/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27;2*8-5-1-4(7(10)11)2-6(9)3-5;2*1-4(2)3;/h1-24H;2*1-3H,(H,10,11);2*1-2H3;/q;;;;;+2/p-2
InChIKeyJBCAMVLHONXRGT-UHFFFAOYSA-L
XLogP10.59
TPSA170.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001705.49
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze bis(3,5-difluorobenzoate);methylsulfinylmethane;5,10,15,20-tetrakis(4-iodophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+) with MolForge

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Related Compounds

Oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tungsten;benzoate
CID 139137374
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
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

Frequently Asked Questions

What is the IUPAC name of bis(3,5-difluorobenzoate);methylsulfinylmethane;5,10,15,20-tetrakis(4-iodophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+)?
The IUPAC name of bis(3,5-difluorobenzoate);methylsulfinylmethane;5,10,15,20-tetrakis(4-iodophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+) (CID 139205341) is bis(3,5-difluorobenzoate);methylsulfinylmethane;5,10,15,20-tetrakis(4-iodophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+).
What is the SMILES notation for bis(3,5-difluorobenzoate);methylsulfinylmethane;5,10,15,20-tetrakis(4-iodophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+)?
The canonical SMILES for bis(3,5-difluorobenzoate);methylsulfinylmethane;5,10,15,20-tetrakis(4-iodophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+) is CS(C)=O.CS(C)=O.Ic1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(I)cc3)c3ccc([n-]3)[C+](c3ccc(I)cc3)c3ccc([n-]3)[C+](c3ccc(I)cc3)c3ccc2[n-]3)cc1.O=C([O-])c1cc(F)cc(F)c1.O=C([O-])c1cc(F)cc(F)c1.[Sn+2].
What is the InChIKey of bis(3,5-difluorobenzoate);methylsulfinylmethane;5,10,15,20-tetrakis(4-iodophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+)?
The InChIKey is JBCAMVLHONXRGT-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H24I4N4.2C7H4F2O2.2C2H6OS.Sn/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27;2*8-5-1-4(7(10)11)2-6(9)3-5;2*1-4(2)3;/h1-24H;2*1-3H,(H,10,11);2*1-2H3;/q;;;;;+2/p-2.
What are the key properties of bis(3,5-difluorobenzoate);methylsulfinylmethane;5,10,15,20-tetrakis(4-iodophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+)?
bis(3,5-difluorobenzoate);methylsulfinylmethane;5,10,15,20-tetrakis(4-iodophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+) has a molecular weight of 1705.49 g/mol, XLogP of 10.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-difluorobenzoate);methylsulfinylmethane;5,10,15,20-tetrakis(4-iodophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tin(2+) is sourced from PubChem (CID 139205341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).