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

C60H54N6O10Zn — CID 139059943

IUPACbis(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
SMILESCC(=O)N(C)C.CC(=O)N(C)C.COC(=O)c1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C(=O)OC)cc3)c3ccc([n-]3)[C+](c3ccc(C(=O)OC)cc3)c3ccc([n-]3)[C+](c3ccc(C(=O)OC)cc3)c3ccc2[n-]3)cc1.[Zn]
InChIInChI=1S/C52H36N4O8.2C4H9NO.Zn/c1-61-49(57)33-13-5-29(6-14-33)45-37-21-23-39(53-37)46(30-7-15-34(16-8-30)50(58)62-2)41-25-27-43(55-41)48(32-11-19-36(20-12-32)52(60)64-4)44-28-26-42(56-44)47(40-24-22-38(45)54-40)31-9-17-35(18-10-31)51(59)63-3;2*1-4(6)5(2)3;/h5-28H,1-4H3;2*1-3H3;
InChIKeyHURWFPNLVCJDQB-UHFFFAOYSA-N
MW1084.51 g/mol
LogP7.24
Rot. Bonds8

About 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

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 (PubChem CID 139059943) has the molecular formula C60H54N6O10Zn and a molecular weight of 1084.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID139059943
Molecular FormulaC60H54N6O10Zn
Molecular Weight1084.51 g/mol
Exact Mass1082.32
IUPAC Namebis(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
SMILESCC(=O)N(C)C.CC(=O)N(C)C.COC(=O)c1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C(=O)OC)cc3)c3ccc([n-]3)[C+](c3ccc(C(=O)OC)cc3)c3ccc([n-]3)[C+](c3ccc(C(=O)OC)cc3)c3ccc2[n-]3)cc1.[Zn]
InChIInChI=1S/C52H36N4O8.2C4H9NO.Zn/c1-61-49(57)33-13-5-29(6-14-33)45-37-21-23-39(53-37)46(30-7-15-34(16-8-30)50(58)62-2)41-25-27-43(55-41)48(32-11-19-36(20-12-32)52(60)64-4)44-28-26-42(56-44)47(40-24-22-38(45)54-40)31-9-17-35(18-10-31)51(59)63-3;2*1-4(6)5(2)3;/h5-28H,1-4H3;2*1-3H3;
InChIKeyHURWFPNLVCJDQB-UHFFFAOYSA-N
XLogP7.24
TPSA202.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001084.51
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

iron(4+);methyl 4-[(1Z,9Z)-10,15,20-tris(4-methoxycarbonylphenyl)-4,5,15,16-tetrahydroporphyrin-21,23-diid-5-yl]benzoate
CID 176468456
cobalt(3+);methyl 4-[(1Z,9Z)-10,15,20-tris(4-methoxycarbonylphenyl)-4,5,15,16-tetrahydroporphyrin-21,23-diid-5-yl]benzoate
CID 176468458
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
hexakis(N,N-dimethylformamide);tris(iron(2+));hexakis(quinoline-2-carboxylate)
CID 139131631
Oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tungsten;benzoate
CID 139137374
5,15bis(N-phenylamino)Zn porphyrin
CID 139137825
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
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
aqua[20-(4-carboxyphenyl)-5,10,15-triphenylporphyrinato]zinc(II) nitrobenzene disolvate
CID 168307860
PdD(CMP)PP
CID 168342673
PtD(CMP)PP
CID 168342677

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N(C)C.CC(=O)N(C)C.COC(=O)c1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C(=O)OC)cc3)c3ccc([n-]3)[C+](c3ccc(C(=O)OC)cc3)c3ccc([n-]3)[C+](c3ccc(C(=O)OC)cc3)c3ccc2[n-]3)cc1.[Zn].
What is the InChIKey of 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?
The InChIKey is HURWFPNLVCJDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N4O8.2C4H9NO.Zn/c1-61-49(57)33-13-5-29(6-14-33)45-37-21-23-39(53-37)46(30-7-15-34(16-8-30)50(58)62-2)41-25-27-43(55-41)48(32-11-19-36(20-12-32)52(60)64-4)44-28-26-42(56-44)47(40-24-22-38(45)54-40)31-9-17-35(18-10-31)51(59)63-3;2*1-4(6)5(2)3;/h5-28H,1-4H3;2*1-3H3;.
What are the key properties of 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?
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 has a molecular weight of 1084.51 g/mol, XLogP of 7.24, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139059943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).