ethyl 4-[4-[10,15,20-tris[4-(4-ethoxy-4-oxobutoxy)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenoxy]butanoate;4-pyridin-4-ylpyridine;zinc

C78H76N6O12Zn — CID 139204755

IUPACethyl 4-[4-[10,15,20-tris[4-(4-ethoxy-4-oxobutoxy)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenoxy]butanoate;4-pyridin-4-ylpyridine;zinc
SMILESCCOC(=O)CCCOc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(OCCCC(=O)OCC)cc3)c3ccc([n-]3)[C+](c3ccc(OCCCC(=O)OCC)cc3)c3ccc([n-]3)[C+](c3ccc(OCCCC(=O)OCC)cc3)c3ccc2[n-]3)cc1.[Zn].c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C68H68N4O12.C10H8N2.Zn/c1-5-77-61(73)13-9-41-81-49-25-17-45(18-26-49)65-53-33-35-55(69-53)66(46-19-27-50(28-20-46)82-42-10-14-62(74)78-6-2)57-37-39-59(71-57)68(48-23-31-52(32-24-48)84-44-12-16-64(76)80-8-4)60-40-38-58(72-60)67(56-36-34-54(65)70-56)47-21-29-51(30-22-47)83-43-11-15-63(75)79-7-3;1-5-11-6-2-9(1)10-3-7-12-8-4-10;/h17-40H,5-16,41-44H2,1-4H3;1-8H;
InChIKeyJADVQHMVVDJZEG-UHFFFAOYSA-N
MW1354.89 g/mol
LogP12.94
Rot. Bonds29

About ethyl 4-[4-[10,15,20-tris[4-(4-ethoxy-4-oxobutoxy)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenoxy]butanoate;4-pyridin-4-ylpyridine;zinc

ethyl 4-[4-[10,15,20-tris[4-(4-ethoxy-4-oxobutoxy)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenoxy]butanoate;4-pyridin-4-ylpyridine;zinc (PubChem CID 139204755) has the molecular formula C78H76N6O12Zn and a molecular weight of 1354.89 g/mol. Its IUPAC name is ethyl 4-[4-[10,15,20-tris[4-(4-ethoxy-4-oxobutoxy)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenoxy]butanoate;4-pyridin-4-ylpyridine;zinc.

Molecular Properties

Compound Nameethyl 4-[4-[10,15,20-tris[4-(4-ethoxy-4-oxobutoxy)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenoxy]butanoate;4-pyridin-4-ylpyridine;zinc
PubChem CID139204755
Molecular FormulaC78H76N6O12Zn
Molecular Weight1354.89 g/mol
Exact Mass1352.48
IUPAC Nameethyl 4-[4-[10,15,20-tris[4-(4-ethoxy-4-oxobutoxy)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenoxy]butanoate;4-pyridin-4-ylpyridine;zinc
SMILESCCOC(=O)CCCOc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(OCCCC(=O)OCC)cc3)c3ccc([n-]3)[C+](c3ccc(OCCCC(=O)OCC)cc3)c3ccc([n-]3)[C+](c3ccc(OCCCC(=O)OCC)cc3)c3ccc2[n-]3)cc1.[Zn].c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C68H68N4O12.C10H8N2.Zn/c1-5-77-61(73)13-9-41-81-49-25-17-45(18-26-49)65-53-33-35-55(69-53)66(46-19-27-50(28-20-46)82-42-10-14-62(74)78-6-2)57-37-39-59(71-57)68(48-23-31-52(32-24-48)84-44-12-16-64(76)80-8-4)60-40-38-58(72-60)67(56-36-34-54(65)70-56)47-21-29-51(30-22-47)83-43-11-15-63(75)79-7-3;1-5-11-6-2-9(1)10-3-7-12-8-4-10;/h17-40H,5-16,41-44H2,1-4H3;1-8H;
InChIKeyJADVQHMVVDJZEG-UHFFFAOYSA-N
XLogP12.94
TPSA224.30 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001354.89
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl 4-[4-[10,15,20-tris[4-(4-ethoxy-4-oxobutoxy)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenoxy]butanoate;4-pyridin-4-ylpyridine;zinc with MolForge

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Related Compounds

tetracopper;bis([4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(pyridin-2-ylmethyl)oxidanium);tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(2-[[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenoxy]methyl]pyridine)
CID 139049072
CID 139159455
CID 139159455
3-Butyl-1-(4-methoxyphenyl)-6-(trifluoromethyl)indolizine
CID 139186101
pyridine(tetramethyl 4,4',4'',4'''-porphyrin-5,10,15,20-tetrabenzoato)zinc(II)
CID 139059752
meso-Tetrakis(4-pentyloxyphenyl)porphyrinato]silver(II)
CID 139072140
{meso-Tetrakis[p-(heptyloxy)phenyl]porphyrinato}silver(II)
CID 139081803
[5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrinato]zinc dichloromethane disolvate
CID 139085871
34,34-Dimethyl-24,29,39,44-tetraoxa-9,12-diazanonacyclo[43.2.2.220,23.230,33.235,38.16,10.111,15.02,7.014,19]heptapentaconta-1(47),2,4,6(57),7,9,11,13,15(56),16,18,20(55),21,23(54),30,32,35,37,45,48,50,52-docosaene;iron(2+);bis(propan-2-one);bis(2-pyridin-2-ylpyridine);dihexafluorophosphate
CID 139115383
Cobalt(3+);35,35-dimethyl-24,27,30,40,43,46-hexaoxa-9,12-diazanonacyclo[45.2.2.220,23.231,34.236,39.16,10.111,15.02,7.014,19]nonapentaconta-1(49),2,4,6(59),7,9,11,13,15(58),16,18,20(57),21,23(56),31,33,36,38,47,50,52,54-docosaene;bis(8-(4-methoxyphenyl)-3-[8-(4-methoxyphenyl)isoquinolin-3-yl]isoquinoline);bis(propan-2-one);trihexafluorophosphate
CID 139115384
Cobalt(3+);tris(8-(4-methoxyphenyl)-3-[8-(4-methoxyphenyl)isoquinolin-3-yl]isoquinoline);tetrakis(propan-2-one);trihexafluorophosphate
CID 139115385
Tris(acetonitrile);bis(22,22-dimethyl-14,17,27,30-tetraoxa-8,36,45-triazahexacyclo[32.2.2.27,10.218,21.223,26.12,6]pentatetraconta-1(36),2(45),3,5,7,9,18(42),19,21(41),23,25,34,37,39,43-pentadecaene);ethoxyethane;bis(palladium(2+));tetratetrafluoroborate
CID 139155313
Bis(manganese(2+));bis(3-methoxybenzoate);tetrakis(2-pyridin-2-ylpyridine);diperchlorate
CID 139169988

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[10,15,20-tris[4-(4-ethoxy-4-oxobutoxy)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenoxy]butanoate;4-pyridin-4-ylpyridine;zinc?
The IUPAC name of ethyl 4-[4-[10,15,20-tris[4-(4-ethoxy-4-oxobutoxy)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenoxy]butanoate;4-pyridin-4-ylpyridine;zinc (CID 139204755) is ethyl 4-[4-[10,15,20-tris[4-(4-ethoxy-4-oxobutoxy)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenoxy]butanoate;4-pyridin-4-ylpyridine;zinc.
What is the SMILES notation for ethyl 4-[4-[10,15,20-tris[4-(4-ethoxy-4-oxobutoxy)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenoxy]butanoate;4-pyridin-4-ylpyridine;zinc?
The canonical SMILES for ethyl 4-[4-[10,15,20-tris[4-(4-ethoxy-4-oxobutoxy)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenoxy]butanoate;4-pyridin-4-ylpyridine;zinc is CCOC(=O)CCCOc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(OCCCC(=O)OCC)cc3)c3ccc([n-]3)[C+](c3ccc(OCCCC(=O)OCC)cc3)c3ccc([n-]3)[C+](c3ccc(OCCCC(=O)OCC)cc3)c3ccc2[n-]3)cc1.[Zn].c1cc(-c2ccncc2)ccn1.
What is the InChIKey of ethyl 4-[4-[10,15,20-tris[4-(4-ethoxy-4-oxobutoxy)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenoxy]butanoate;4-pyridin-4-ylpyridine;zinc?
The InChIKey is JADVQHMVVDJZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H68N4O12.C10H8N2.Zn/c1-5-77-61(73)13-9-41-81-49-25-17-45(18-26-49)65-53-33-35-55(69-53)66(46-19-27-50(28-20-46)82-42-10-14-62(74)78-6-2)57-37-39-59(71-57)68(48-23-31-52(32-24-48)84-44-12-16-64(76)80-8-4)60-40-38-58(72-60)67(56-36-34-54(65)70-56)47-21-29-51(30-22-47)83-43-11-15-63(75)79-7-3;1-5-11-6-2-9(1)10-3-7-12-8-4-10;/h17-40H,5-16,41-44H2,1-4H3;1-8H;.
What are the key properties of ethyl 4-[4-[10,15,20-tris[4-(4-ethoxy-4-oxobutoxy)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenoxy]butanoate;4-pyridin-4-ylpyridine;zinc?
ethyl 4-[4-[10,15,20-tris[4-(4-ethoxy-4-oxobutoxy)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenoxy]butanoate;4-pyridin-4-ylpyridine;zinc has a molecular weight of 1354.89 g/mol, XLogP of 12.94, 29 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[10,15,20-tris[4-(4-ethoxy-4-oxobutoxy)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenoxy]butanoate;4-pyridin-4-ylpyridine;zinc is sourced from PubChem (CID 139204755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).