tert-butyl 4-[10,20-bis[3,5-bis(trifluoromethyl)phenyl]-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]-2,6-bis(trifluoromethyl)benzoate

C57H34F18N4O4 — CID 137249720

IUPACtert-butyl 4-[10,20-bis[3,5-bis(trifluoromethyl)phenyl]-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]-2,6-bis(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4ccc([nH]4)c(-c4cc(C(F)(F)F)c(C(=O)OC(C)(C)C)c(C(F)(F)F)c4)c4nc(c(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C57H34F18N4O4/c1-51(2,3)83-50(81)48-34(56(70,71)72)21-29(22-35(48)57(73,74)75)47-42-15-13-40(78-42)45(27-17-30(52(58,59)60)23-31(18-27)53(61,62)63)38-11-9-36(76-38)44(25-5-7-26(8-6-25)49(80)82-4)37-10-12-39(77-37)46(41-14-16-43(47)79-41)28-19-32(54(64,65)66)24-33(20-28)55(67,68)69/h5-24,76,79H,1-4H3/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-
InChIKeyDPJZEDARNVCFQT-ZQANTMHOSA-N
MW1180.89 g/mol
LogP18.18
Rot. Bonds6

About tert-butyl 4-[10,20-bis[3,5-bis(trifluoromethyl)phenyl]-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]-2,6-bis(trifluoromethyl)benzoate

tert-butyl 4-[10,20-bis[3,5-bis(trifluoromethyl)phenyl]-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]-2,6-bis(trifluoromethyl)benzoate (PubChem CID 137249720) has the molecular formula C57H34F18N4O4 and a molecular weight of 1180.89 g/mol. Its IUPAC name is tert-butyl 4-[10,20-bis[3,5-bis(trifluoromethyl)phenyl]-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]-2,6-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-[10,20-bis[3,5-bis(trifluoromethyl)phenyl]-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]-2,6-bis(trifluoromethyl)benzoate
PubChem CID137249720
Molecular FormulaC57H34F18N4O4
Molecular Weight1180.89 g/mol
Exact Mass1180.23
IUPAC Nametert-butyl 4-[10,20-bis[3,5-bis(trifluoromethyl)phenyl]-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]-2,6-bis(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4ccc([nH]4)c(-c4cc(C(F)(F)F)c(C(=O)OC(C)(C)C)c(C(F)(F)F)c4)c4nc(c(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C57H34F18N4O4/c1-51(2,3)83-50(81)48-34(56(70,71)72)21-29(22-35(48)57(73,74)75)47-42-15-13-40(78-42)45(27-17-30(52(58,59)60)23-31(18-27)53(61,62)63)38-11-9-36(76-38)44(25-5-7-26(8-6-25)49(80)82-4)37-10-12-39(77-37)46(41-14-16-43(47)79-41)28-19-32(54(64,65)66)24-33(20-28)55(67,68)69/h5-24,76,79H,1-4H3/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-
InChIKeyDPJZEDARNVCFQT-ZQANTMHOSA-N
XLogP18.18
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001180.89
LogP ≤ 518.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[10,20-bis[3,5-bis(trifluoromethyl)phenyl]-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]-2,6-bis(trifluoromethyl)benzoate with MolForge

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Related Compounds

methyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 135427018
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
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
4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137211640
methyl 4-[15-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]-10,20-bis(trifluoromethyl)-21,22-dihydroporphyrin-5-yl]benzoate
CID 10581085
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 (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-21,23-dihydroporphyrin-5-yl]prop-2-enoate
CID 135424755
methyl 4-[10,20-bis(4-methoxyphenyl)-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 135536094

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[10,20-bis[3,5-bis(trifluoromethyl)phenyl]-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]-2,6-bis(trifluoromethyl)benzoate?
The IUPAC name of 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) is tert-butyl 4-[10,20-bis[3,5-bis(trifluoromethyl)phenyl]-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]-2,6-bis(trifluoromethyl)benzoate.
What is the SMILES notation for tert-butyl 4-[10,20-bis[3,5-bis(trifluoromethyl)phenyl]-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]-2,6-bis(trifluoromethyl)benzoate?
The canonical SMILES for tert-butyl 4-[10,20-bis[3,5-bis(trifluoromethyl)phenyl]-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]-2,6-bis(trifluoromethyl)benzoate is COC(=O)c1ccc(-c2c3nc(c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4ccc([nH]4)c(-c4cc(C(F)(F)F)c(C(=O)OC(C)(C)C)c(C(F)(F)F)c4)c4nc(c(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of tert-butyl 4-[10,20-bis[3,5-bis(trifluoromethyl)phenyl]-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]-2,6-bis(trifluoromethyl)benzoate?
The InChIKey is DPJZEDARNVCFQT-ZQANTMHOSA-N. The full InChI is InChI=1S/C57H34F18N4O4/c1-51(2,3)83-50(81)48-34(56(70,71)72)21-29(22-35(48)57(73,74)75)47-42-15-13-40(78-42)45(27-17-30(52(58,59)60)23-31(18-27)53(61,62)63)38-11-9-36(76-38)44(25-5-7-26(8-6-25)49(80)82-4)37-10-12-39(77-37)46(41-14-16-43(47)79-41)28-19-32(54(64,65)66)24-33(20-28)55(67,68)69/h5-24,76,79H,1-4H3/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-.
What are the key properties of tert-butyl 4-[10,20-bis[3,5-bis(trifluoromethyl)phenyl]-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]-2,6-bis(trifluoromethyl)benzoate?
tert-butyl 4-[10,20-bis[3,5-bis(trifluoromethyl)phenyl]-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]-2,6-bis(trifluoromethyl)benzoate has a molecular weight of 1180.89 g/mol, XLogP of 18.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[10,20-bis[3,5-bis(trifluoromethyl)phenyl]-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]-2,6-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 137249720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).