methyl 4-[10,20-dianilino-15-(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;oxolane;zinc

C64H66N6O8Zn — CID 139137825

IUPACmethyl 4-[10,20-dianilino-15-(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;oxolane;zinc
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.COC(=O)c1ccc([C+]2c3ccc([n-]3)[C+](Nc3ccccc3)c3ccc([n-]3)[C+](c3ccc(C(=O)OC)cc3)c3ccc([n-]3)[C+](Nc3ccccc3)c3ccc2[n-]3)cc1.[Zn]
InChIInChI=1S/C48H34N6O4.4C4H8O.Zn/c1-57-47(55)31-17-13-29(14-18-31)43-35-21-25-39(51-35)45(49-33-9-5-3-6-10-33)41-27-23-37(53-41)44(30-15-19-32(20-16-30)48(56)58-2)38-24-28-42(54-38)46(40-26-22-36(43)52-40)50-34-11-7-4-8-12-34;4*1-2-4-5-3-1;/h3-28,49-50H,1-2H3;4*1-4H2;
InChIKeyCKXPOQLIFBCDOL-UHFFFAOYSA-N
MW1112.66 g/mol
LogP10.71
Rot. Bonds8

About methyl 4-[10,20-dianilino-15-(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;oxolane;zinc

methyl 4-[10,20-dianilino-15-(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;oxolane;zinc (PubChem CID 139137825) has the molecular formula C64H66N6O8Zn and a molecular weight of 1112.66 g/mol. Its IUPAC name is methyl 4-[10,20-dianilino-15-(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;oxolane;zinc.

Molecular Properties

Compound Namemethyl 4-[10,20-dianilino-15-(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;oxolane;zinc
PubChem CID139137825
Molecular FormulaC64H66N6O8Zn
Molecular Weight1112.66 g/mol
Exact Mass1110.42
IUPAC Namemethyl 4-[10,20-dianilino-15-(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;oxolane;zinc
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.COC(=O)c1ccc([C+]2c3ccc([n-]3)[C+](Nc3ccccc3)c3ccc([n-]3)[C+](c3ccc(C(=O)OC)cc3)c3ccc([n-]3)[C+](Nc3ccccc3)c3ccc2[n-]3)cc1.[Zn]
InChIInChI=1S/C48H34N6O4.4C4H8O.Zn/c1-57-47(55)31-17-13-29(14-18-31)43-35-21-25-39(51-35)45(49-33-9-5-3-6-10-33)41-27-23-37(53-41)44(30-15-19-32(20-16-30)48(56)58-2)38-24-28-42(54-38)46(40-26-22-36(43)52-40)50-34-11-7-4-8-12-34;4*1-2-4-5-3-1;/h3-28,49-50H,1-2H3;4*1-4H2;
InChIKeyCKXPOQLIFBCDOL-UHFFFAOYSA-N
XLogP10.71
TPSA169.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001112.66
LogP ≤ 510.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 4-[10,20-dianilino-15-(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;oxolane;zinc with MolForge

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Related Compounds

Meso-tetra(4-carboxyphenyl)porphine tetramethyl ester
CID 135414044
5-(4-Methoxycarbonylphenyl)-10,15,20-triphenylporphyrin
CID 135471107
5-(4-Methacryloxyethoxycarbonyl phenyl)-10,15,20-triphenyl-porphyrin
CID 135962702
5,15-Bis-(4-methoxycarbonylphenyl)-10,20-diphenylporphyrin
CID 136742195
Methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,24-dihydroporphyrin-5-yl]benzoate
CID 5382014
Methyl 4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)benzoate
CID 11181451
Methyl 4-[45,50-bis(4-ethylphenyl)-23-(4-methoxycarbonylphenyl)-8,33-dioxo-7,34-dioxa-59,60,61,62,71,72,73,78-octazapentadecacyclo[38.14.4.413,28.22,5.29,12.229,32.236,39.114,17.119,22.124,27.141,44.146,49.151,54.155,58.167,70]octaheptaconta-1(54),2(77),3,5(76),9,11,13,15,17,19(72),20,22,24,26,28(67),29(66),30,32(65),36(64),37,39(63),40(58),41,43,45,47,49(61),50,52,55(59),56,68,70(78),74-tetratriacontaen-18-yl]benzoate
CID 134951847
Methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 135712867
pyridine(tetramethyl 4,4',4'',4'''-porphyrin-5,10,15,20-tetrabenzoato)zinc(II)
CID 139059752
bis(N,N-dimethylacetamide);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;zinc
CID 139059943
[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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[10,20-dianilino-15-(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;oxolane;zinc?
The IUPAC name of methyl 4-[10,20-dianilino-15-(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;oxolane;zinc (CID 139137825) is methyl 4-[10,20-dianilino-15-(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;oxolane;zinc.
What is the SMILES notation for methyl 4-[10,20-dianilino-15-(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;oxolane;zinc?
The canonical SMILES for methyl 4-[10,20-dianilino-15-(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;oxolane;zinc is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.COC(=O)c1ccc([C+]2c3ccc([n-]3)[C+](Nc3ccccc3)c3ccc([n-]3)[C+](c3ccc(C(=O)OC)cc3)c3ccc([n-]3)[C+](Nc3ccccc3)c3ccc2[n-]3)cc1.[Zn].
What is the InChIKey of methyl 4-[10,20-dianilino-15-(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;oxolane;zinc?
The InChIKey is CKXPOQLIFBCDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N6O4.4C4H8O.Zn/c1-57-47(55)31-17-13-29(14-18-31)43-35-21-25-39(51-35)45(49-33-9-5-3-6-10-33)41-27-23-37(53-41)44(30-15-19-32(20-16-30)48(56)58-2)38-24-28-42(54-38)46(40-26-22-36(43)52-40)50-34-11-7-4-8-12-34;4*1-2-4-5-3-1;/h3-28,49-50H,1-2H3;4*1-4H2;.
What are the key properties of methyl 4-[10,20-dianilino-15-(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;oxolane;zinc?
methyl 4-[10,20-dianilino-15-(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;oxolane;zinc has a molecular weight of 1112.66 g/mol, XLogP of 10.71, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[10,20-dianilino-15-(4-methoxycarbonylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoate;oxolane;zinc is sourced from PubChem (CID 139137825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).