methyl 4-[15-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]-10,20-bis(trifluoromethyl)-21,22-dihydroporphyrin-5-yl]benzoate

C43H34F6N4O2Si — CID 10581085

IUPACmethyl 4-[15-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]-10,20-bis(trifluoromethyl)-21,22-dihydroporphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3ccc([nH]3)c(C(F)(F)F)c3nc(c(-c4c(C)cc(C#C[Si](C)(C)C)cc4C)c4nc(c(C(F)(F)F)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C43H34F6N4O2Si/c1-23-21-25(19-20-56(4,5)6)22-24(2)36(23)38-30-13-17-34(52-30)39(42(44,45)46)32-15-11-28(50-32)37(26-7-9-27(10-8-26)41(54)55-3)29-12-16-33(51-29)40(43(47,48)49)35-18-14-31(38)53-35/h7-18,21-22,50-51H,1-6H3/b37-28-,37-29-,38-30+,38-31+,39-32+,39-34+,40-33+,40-35+
InChIKeyBJMBKJJLDIIGJW-ORYDDJAOSA-N
MW780.85 g/mol
LogP11.66
Rot. Bonds3

About methyl 4-[15-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]-10,20-bis(trifluoromethyl)-21,22-dihydroporphyrin-5-yl]benzoate

methyl 4-[15-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]-10,20-bis(trifluoromethyl)-21,22-dihydroporphyrin-5-yl]benzoate (PubChem CID 10581085) has the molecular formula C43H34F6N4O2Si and a molecular weight of 780.85 g/mol. Its IUPAC name is methyl 4-[15-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]-10,20-bis(trifluoromethyl)-21,22-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[15-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]-10,20-bis(trifluoromethyl)-21,22-dihydroporphyrin-5-yl]benzoate
PubChem CID10581085
Molecular FormulaC43H34F6N4O2Si
Molecular Weight780.85 g/mol
Exact Mass780.24
IUPAC Namemethyl 4-[15-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]-10,20-bis(trifluoromethyl)-21,22-dihydroporphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3ccc([nH]3)c(C(F)(F)F)c3nc(c(-c4c(C)cc(C#C[Si](C)(C)C)cc4C)c4nc(c(C(F)(F)F)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C43H34F6N4O2Si/c1-23-21-25(19-20-56(4,5)6)22-24(2)36(23)38-30-13-17-34(52-30)39(42(44,45)46)32-15-11-28(50-32)37(26-7-9-27(10-8-26)41(54)55-3)29-12-16-33(51-29)40(43(47,48)49)35-18-14-31(38)53-35/h7-18,21-22,50-51H,1-6H3/b37-28-,37-29-,38-30+,38-31+,39-32+,39-34+,40-33+,40-35+
InChIKeyBJMBKJJLDIIGJW-ORYDDJAOSA-N
XLogP11.66
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.85
LogP ≤ 511.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 135427018
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
2-[3,5-dimethyl-4-[15-(4-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane
CID 135829265
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341
methyl 4-[10,20-diethynyl-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 177459677
methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis[2-tri(propan-2-yl)silylethynyl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 137248087
tert-butyl 4-[10,20-bis[3,5-bis(trifluoromethyl)phenyl]-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]-2,6-bis(trifluoromethyl)benzoate
CID 137249720
methyl 4-[[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl]diazenyl]benzoate
CID 135545256
trimethyl-[2-[4-[10-(2,4,6-trimethylphenyl)-20-[4-(2-trimethylsilylethynyl)phenyl]-15-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]silane
CID 135480486
methyl 4-[15-(4-aminophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136726294
trimethyl-[2-[4-[5,10,15-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-2-yl]phenyl]ethynyl]silane
CID 136741827
methyl 4-[3,5-bis(4-methoxycarbonylphenyl)-2,4,6-tris(trifluoromethyl)phenyl]benzoate
CID 177490253

Frequently Asked Questions

What is the IUPAC name of methyl 4-[15-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]-10,20-bis(trifluoromethyl)-21,22-dihydroporphyrin-5-yl]benzoate?
The IUPAC name of methyl 4-[15-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]-10,20-bis(trifluoromethyl)-21,22-dihydroporphyrin-5-yl]benzoate (CID 10581085) is methyl 4-[15-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]-10,20-bis(trifluoromethyl)-21,22-dihydroporphyrin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[15-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]-10,20-bis(trifluoromethyl)-21,22-dihydroporphyrin-5-yl]benzoate?
The canonical SMILES for methyl 4-[15-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]-10,20-bis(trifluoromethyl)-21,22-dihydroporphyrin-5-yl]benzoate is COC(=O)c1ccc(-c2c3ccc([nH]3)c(C(F)(F)F)c3nc(c(-c4c(C)cc(C#C[Si](C)(C)C)cc4C)c4nc(c(C(F)(F)F)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of methyl 4-[15-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]-10,20-bis(trifluoromethyl)-21,22-dihydroporphyrin-5-yl]benzoate?
The InChIKey is BJMBKJJLDIIGJW-ORYDDJAOSA-N. The full InChI is InChI=1S/C43H34F6N4O2Si/c1-23-21-25(19-20-56(4,5)6)22-24(2)36(23)38-30-13-17-34(52-30)39(42(44,45)46)32-15-11-28(50-32)37(26-7-9-27(10-8-26)41(54)55-3)29-12-16-33(51-29)40(43(47,48)49)35-18-14-31(38)53-35/h7-18,21-22,50-51H,1-6H3/b37-28-,37-29-,38-30+,38-31+,39-32+,39-34+,40-33+,40-35+.
What are the key properties of methyl 4-[15-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]-10,20-bis(trifluoromethyl)-21,22-dihydroporphyrin-5-yl]benzoate?
methyl 4-[15-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]-10,20-bis(trifluoromethyl)-21,22-dihydroporphyrin-5-yl]benzoate has a molecular weight of 780.85 g/mol, XLogP of 11.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[15-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]-10,20-bis(trifluoromethyl)-21,22-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 10581085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).