methyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]benzoate

C36H21F6IN4O2 — CID 135427018

IUPACmethyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(C(F)(F)F)c4ccc([nH]4)c(-c4ccc(I)cc4)c4nc(c(C(F)(F)F)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C36H21F6IN4O2/c1-49-34(48)20-4-2-18(3-5-20)30-22-10-14-26(44-22)32(35(37,38)39)28-16-12-24(46-28)31(19-6-8-21(43)9-7-19)25-13-17-29(47-25)33(36(40,41)42)27-15-11-23(30)45-27/h2-17,44,47H,1H3/b30-22-,30-23-,31-24-,31-25-,32-26+,32-28+,33-27+,33-29+
InChIKeyDBNRMKCXWPDGHG-XOLXSKNWSA-N
MW782.48 g/mol
LogP10.42
Rot. Bonds3

About methyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]benzoate

methyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]benzoate (PubChem CID 135427018) has the molecular formula C36H21F6IN4O2 and a molecular weight of 782.48 g/mol. Its IUPAC name is methyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]benzoate
PubChem CID135427018
Molecular FormulaC36H21F6IN4O2
Molecular Weight782.48 g/mol
Exact Mass782.06
IUPAC Namemethyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(C(F)(F)F)c4ccc([nH]4)c(-c4ccc(I)cc4)c4nc(c(C(F)(F)F)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C36H21F6IN4O2/c1-49-34(48)20-4-2-18(3-5-20)30-22-10-14-26(44-22)32(35(37,38)39)28-16-12-24(46-28)31(19-6-8-21(43)9-7-19)25-13-17-29(47-25)33(36(40,41)42)27-15-11-23(30)45-27/h2-17,44,47H,1H3/b30-22-,30-23-,31-24-,31-25-,32-26+,32-28+,33-27+,33-29+
InChIKeyDBNRMKCXWPDGHG-XOLXSKNWSA-N
XLogP10.42
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.48
LogP ≤ 510.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[15-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]-10,20-bis(trifluoromethyl)-21,22-dihydroporphyrin-5-yl]benzoate
CID 10581085
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-aminophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136726294
5,10,15,20-tetrakis(4-iodophenyl)-21,23-dihydroporphyrin
CID 135546579
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
methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis[2-tri(propan-2-yl)silylethynyl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 137248087
2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 162769066
methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 135988608
methyl 4-[10,20-bis(4-methoxyphenyl)-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 135536094
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-(4-iodophenyl)-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The IUPAC name of methyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]benzoate (CID 135427018) is methyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The canonical SMILES for methyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]benzoate is COC(=O)c1ccc(-c2c3nc(c(C(F)(F)F)c4ccc([nH]4)c(-c4ccc(I)cc4)c4nc(c(C(F)(F)F)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of methyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The InChIKey is DBNRMKCXWPDGHG-XOLXSKNWSA-N. The full InChI is InChI=1S/C36H21F6IN4O2/c1-49-34(48)20-4-2-18(3-5-20)30-22-10-14-26(44-22)32(35(37,38)39)28-16-12-24(46-28)31(19-6-8-21(43)9-7-19)25-13-17-29(47-25)33(36(40,41)42)27-15-11-23(30)45-27/h2-17,44,47H,1H3/b30-22-,30-23-,31-24-,31-25-,32-26+,32-28+,33-27+,33-29+.
What are the key properties of methyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]benzoate?
methyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]benzoate has a molecular weight of 782.48 g/mol, XLogP of 10.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 135427018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).