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

C86H78N10NiO10 — CID 139171991

IUPACethoxyethane;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
SMILESCCOCC.CCOCC.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].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/C48H28N4O8.6C5H5N.2C4H10O.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;6*1-2-4-6-5-3-1;2*1-3-5-4-2;/h1-24H,(H,53,54)(H,55,56)(H,57,58)(H,59,60);6*1-5H;2*3-4H2,1-2H3;
InChIKeyHAHCZUFQFXVJEO-UHFFFAOYSA-N
MW1470.32 g/mol
LogP15.27
Rot. Bonds12

About 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

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 (PubChem CID 139171991) has the molecular formula C86H78N10NiO10 and a molecular weight of 1470.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethoxyethane;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
PubChem CID139171991
Molecular FormulaC86H78N10NiO10
Molecular Weight1470.32 g/mol
Exact Mass1468.53
IUPAC Nameethoxyethane;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
SMILESCCOCC.CCOCC.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].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/C48H28N4O8.6C5H5N.2C4H10O.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;6*1-2-4-6-5-3-1;2*1-3-5-4-2;/h1-24H,(H,53,54)(H,55,56)(H,57,58)(H,59,60);6*1-5H;2*3-4H2,1-2H3;
InChIKeyHAHCZUFQFXVJEO-UHFFFAOYSA-N
XLogP15.27
TPSA301.40 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001470.32
LogP ≤ 515.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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1-[4-(2,5-dichlorobenzoyl)phenyl]ethanone;1-ethoxy-2,2-dimethylpropane;pyridine
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CID 158352815

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOCC.CCOCC.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].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of 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?
The InChIKey is HAHCZUFQFXVJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4O8.6C5H5N.2C4H10O.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;6*1-2-4-6-5-3-1;2*1-3-5-4-2;/h1-24H,(H,53,54)(H,55,56)(H,57,58)(H,59,60);6*1-5H;2*3-4H2,1-2H3;.
What are the key properties of 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?
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 has a molecular weight of 1470.32 g/mol, XLogP of 15.27, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139171991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).