zinc 2-trimethylsilylethyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoate

C40H29F6IN4O2SiZn — CID 11803926

IUPACzinc 2-trimethylsilylethyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoate
SMILESC[Si](C)(C)CCOC(=O)c1ccc(-c2c3nc(c(C(F)(F)F)c4ccc([n-]4)c(-c4ccc(I)cc4)c4nc(c(C(F)(F)F)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C40H30F6IN4O2Si.Zn/c1-54(2,3)21-20-53-38(52)24-6-4-22(5-7-24)34-26-12-16-30(48-26)36(39(41,42)43)32-18-14-28(50-32)35(23-8-10-25(47)11-9-23)29-15-19-33(51-29)37(40(44,45)46)31-17-13-27(34)49-31;/h4-19H,20-21H2,1-3H3,(H-,48,49,50,51,52);/q-1;+2/p-1/b34-26-,34-27-,35-28-,35-29-,36-30+,36-32+,37-31+,37-33+;
InChIKeyYVSZWMUPYUWCLH-FTKRQPLTSA-M
MW932.07 g/mol
LogP11.38
Rot. Bonds6

About zinc 2-trimethylsilylethyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoate

zinc 2-trimethylsilylethyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoate (PubChem CID 11803926) has the molecular formula C40H29F6IN4O2SiZn and a molecular weight of 932.07 g/mol. Its IUPAC name is zinc 2-trimethylsilylethyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoate.

Molecular Properties

Compound Namezinc 2-trimethylsilylethyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoate
PubChem CID11803926
Molecular FormulaC40H29F6IN4O2SiZn
Molecular Weight932.07 g/mol
Exact Mass930.03
IUPAC Namezinc 2-trimethylsilylethyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoate
SMILESC[Si](C)(C)CCOC(=O)c1ccc(-c2c3nc(c(C(F)(F)F)c4ccc([n-]4)c(-c4ccc(I)cc4)c4nc(c(C(F)(F)F)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C40H30F6IN4O2Si.Zn/c1-54(2,3)21-20-53-38(52)24-6-4-22(5-7-24)34-26-12-16-30(48-26)36(39(41,42)43)32-18-14-28(50-32)35(23-8-10-25(47)11-9-23)29-15-19-33(51-29)37(40(44,45)46)31-17-13-27(34)49-31;/h4-19H,20-21H2,1-3H3,(H-,48,49,50,51,52);/q-1;+2/p-1/b34-26-,34-27-,35-28-,35-29-,36-30+,36-32+,37-31+,37-33+;
InChIKeyYVSZWMUPYUWCLH-FTKRQPLTSA-M
XLogP11.38
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.07
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-trimethylsilylethyl 4-iodobenzoate
CID 11290981
methyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 135427018
iron(2+);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
CID 3915024
zinc 5,10,15,20-tetrakis(trifluoromethyl)porphyrin-22,24-diide
CID 15907480
dizinc;4-[15-[4-[2-[4-[15-[4-[2-[4-[15-(4-carboxyphenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-dimethylphenyl]-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]-3,5-dimethylphenyl]ethynyl]phenyl]-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoic acid
CID 22835066
dizinc;ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoate
CID 146020191
palladium;4-[2,7,17-tris(4-carboxyphenyl)-21,22-diaza-23-azanidapentacyclo[16.2.1.13,6.18,11.013,16]tricosa-1(21),2,4,6,8(22),9,11,13(16),14,17,19-undecaen-12-yl]benzoic acid
CID 172878400
2-trimethylsilylethyl 4-hydroxybenzoate
CID 10847549
2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 162769066
copper 5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide
CID 4040225
zinc N-(2-ethylhexyl)-4-[10,15,20-tris[4-(2-ethylhexylcarbamoyl)phenyl]porphyrin-22,24-diid-5-yl]benzamide
CID 163437681
osmium(2+);5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide
CID 10213009

Frequently Asked Questions

What is the IUPAC name of zinc 2-trimethylsilylethyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoate?
The IUPAC name of zinc 2-trimethylsilylethyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoate (CID 11803926) is zinc 2-trimethylsilylethyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoate.
What is the SMILES notation for zinc 2-trimethylsilylethyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoate?
The canonical SMILES for zinc 2-trimethylsilylethyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoate is C[Si](C)(C)CCOC(=O)c1ccc(-c2c3nc(c(C(F)(F)F)c4ccc([n-]4)c(-c4ccc(I)cc4)c4nc(c(C(F)(F)F)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2].
What is the InChIKey of zinc 2-trimethylsilylethyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoate?
The InChIKey is YVSZWMUPYUWCLH-FTKRQPLTSA-M. The full InChI is InChI=1S/C40H30F6IN4O2Si.Zn/c1-54(2,3)21-20-53-38(52)24-6-4-22(5-7-24)34-26-12-16-30(48-26)36(39(41,42)43)32-18-14-28(50-32)35(23-8-10-25(47)11-9-23)29-15-19-33(51-29)37(40(44,45)46)31-17-13-27(34)49-31;/h4-19H,20-21H2,1-3H3,(H-,48,49,50,51,52);/q-1;+2/p-1/b34-26-,34-27-,35-28-,35-29-,36-30+,36-32+,37-31+,37-33+;.
What are the key properties of zinc 2-trimethylsilylethyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoate?
zinc 2-trimethylsilylethyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoate has a molecular weight of 932.07 g/mol, XLogP of 11.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 2-trimethylsilylethyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoate is sourced from PubChem (CID 11803926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).