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

C74H60Cl4N8NiO10S2 — CID 139171993

IUPACbis(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
SMILESCS(C)=O.CS(C)=O.ClCCl.ClCCl.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.[Ni].c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C48H28N4O8.2C10H8N2.2C2H6OS.2CH2Cl2.Ni/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;2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-4(2)3;2*2-1-3;/h1-24H,(H,53,54)(H,55,56)(H,57,58)(H,59,60);2*1-8H;2*1-2H3;2*1H2;
InChIKeyJFRXILOFPRELSR-UHFFFAOYSA-N
MW1485.98 g/mol
LogP13.82
Rot. Bonds10

About 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

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 (PubChem CID 139171993) has the molecular formula C74H60Cl4N8NiO10S2 and a molecular weight of 1485.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID139171993
Molecular FormulaC74H60Cl4N8NiO10S2
Molecular Weight1485.98 g/mol
Exact Mass1482.20
IUPAC Namebis(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
SMILESCS(C)=O.CS(C)=O.ClCCl.ClCCl.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.[Ni].c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C48H28N4O8.2C10H8N2.2C2H6OS.2CH2Cl2.Ni/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;2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-4(2)3;2*2-1-3;/h1-24H,(H,53,54)(H,55,56)(H,57,58)(H,59,60);2*1-8H;2*1-2H3;2*1H2;
InChIKeyJFRXILOFPRELSR-UHFFFAOYSA-N
XLogP13.82
TPSA291.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001485.98
LogP ≤ 513.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[6-[5-(4-Carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium);methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate;dichloride
CID 160717367
pyridine(tetramethyl 4,4',4'',4'''-porphyrin-5,10,15,20-tetrabenzoato)zinc(II)
CID 139059752
[5,10,15,20-tetrakis(4-carboxyphenyl)porphyrinato]palladium(II)-N,N'-dimethylformamide-water (1/4/4)
CID 139060332
mu-Terephthalato-bis[bis(2,2'-bipyridine)copper(II)] diperchlorate dihydrate
CID 139067420
Bis(2,2'-bipyridine-kappa^2^N,N')(4-methylbenzoato-kappa^2^O,O')copper(II) iodide hemihydrate
CID 139075222
Bis(di-2-pyridylmethanediol-kappa^3^N,O,N')nickel(II) dibenzoate
CID 139079602
Bis(mu-2-benzoylbenzoato-kappa^2^O:O')bis[bis(2,2'-bipyridine-kappa^2^N,N')manganese(II)] bis(perchlorate)
CID 139087926
Benzene-1,2,3,4,5,6-hexacarboxylic acid;ethanol;5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;ZINC
CID 139093604
[tris(2,2'-bipyridine-4,4'-diamine)nickel(II)] diphenyl-4-carboxylate-4'-carboxylic acid diphenyl-4,4'-dicarboxylate
CID 139145952
Hexane;bis(4-iodobenzoate);bis(molybdenum(3+));bis(oxygen(2-));bis(5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)
CID 139147426
Bis(cobalt(2+));bis(3,5-dicarboxy-2-(3-carboxy-5-carboxylatophenyl)benzoate);tetrakis(2-pyridin-2-ylpyridine)
CID 139166736
Ethoxyethane;nickel;hexakis(pyridine);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid
CID 139171991

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(C)=O.CS(C)=O.ClCCl.ClCCl.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.[Ni].c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of 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?
The InChIKey is JFRXILOFPRELSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4O8.2C10H8N2.2C2H6OS.2CH2Cl2.Ni/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;2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-4(2)3;2*2-1-3;/h1-24H,(H,53,54)(H,55,56)(H,57,58)(H,59,60);2*1-8H;2*1-2H3;2*1H2;.
What are the key properties of 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?
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 has a molecular weight of 1485.98 g/mol, XLogP of 13.82, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139171993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).