methyl 2-[2,8,12,18-tetraethyl-15-(2-methoxycarbonylphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzoate

C48H50N4O4 — CID 135578098

IUPACmethyl 2-[2,8,12,18-tetraethyl-15-(2-methoxycarbonylphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCCC1=C(C)c2nc1cc1[nH]c(c(C)c1CC)c(-c1ccccc1C(=O)OC)c1nc(cc3[nH]c(c(C)c3CC)c2-c2ccccc2C(=O)OC)C(CC)=C1C
InChIInChI=1S/C48H50N4O4/c1-11-29-25(5)43-41(33-19-15-17-21-35(33)47(53)55-9)44-27(7)31(13-3)39(51-44)24-40-32(14-4)28(8)46(52-40)42(34-20-16-18-22-36(34)48(54)56-10)45-26(6)30(12-2)38(50-45)23-37(29)49-43/h15-24,49,52H,11-14H2,1-10H3/b37-23-,38-23-,39-24-,40-24-,43-41-,44-41-,45-42-,46-42-
InChIKeyUBAVFPLVOVWGEW-HLGYMJBZSA-N
MW746.95 g/mol
LogP11.65
Rot. Bonds8

About methyl 2-[2,8,12,18-tetraethyl-15-(2-methoxycarbonylphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzoate

methyl 2-[2,8,12,18-tetraethyl-15-(2-methoxycarbonylphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzoate (PubChem CID 135578098) has the molecular formula C48H50N4O4 and a molecular weight of 746.95 g/mol. Its IUPAC name is methyl 2-[2,8,12,18-tetraethyl-15-(2-methoxycarbonylphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2,8,12,18-tetraethyl-15-(2-methoxycarbonylphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzoate
PubChem CID135578098
Molecular FormulaC48H50N4O4
Molecular Weight746.95 g/mol
Exact Mass746.38
IUPAC Namemethyl 2-[2,8,12,18-tetraethyl-15-(2-methoxycarbonylphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCCC1=C(C)c2nc1cc1[nH]c(c(C)c1CC)c(-c1ccccc1C(=O)OC)c1nc(cc3[nH]c(c(C)c3CC)c2-c2ccccc2C(=O)OC)C(CC)=C1C
InChIInChI=1S/C48H50N4O4/c1-11-29-25(5)43-41(33-19-15-17-21-35(33)47(53)55-9)44-27(7)31(13-3)39(51-44)24-40-32(14-4)28(8)46(52-40)42(34-20-16-18-22-36(34)48(54)56-10)45-26(6)30(12-2)38(50-45)23-37(29)49-43/h15-24,49,52H,11-14H2,1-10H3/b37-23-,38-23-,39-24-,40-24-,43-41-,44-41-,45-42-,46-42-
InChIKeyUBAVFPLVOVWGEW-HLGYMJBZSA-N
XLogP11.65
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.95
LogP ≤ 511.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,8,12,13,17,18-hexaethyl-5-[8-(2,8,12,13,17,18-hexaethyl-3,7-dimethyl-21,23-dihydroporphyrin-5-yl)anthracen-1-yl]-3,7-dimethyl-21,23-dihydroporphyrin
CID 136882107
2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin
CID 10650716
4-[2,8,12,18-tetraethyl-15-(4-hydroxyphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]phenol
CID 137231820
2-[15-[4-(dimethylamino)phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]anthracene-9,10-dione
CID 136859423
N-[2-[2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-15-[2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-carbonylamino)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-carboxamide
CID 10418908
47,51,56,60-tetraethyl-46,52,55,61-tetramethyl-8,11,14,17,20,25,28,31,34,37-decaoxa-63,64,65,66-tetrazanonacyclo[42.9.9.221,24.145,48.150,53.154,57.159,62.02,7.038,43]octahexaconta-1(54),2,4,6,21(68),22,24(67),38,40,42,44(62),45(66),46,48,50,52,55,57,59(63),60-icosaene
CID 11205561
5,9,14,18-tetraethyl-4,10,13,19-tetramethyl-34,36,37,38,39-pentazanonacyclo[20.11.1.13,6.18,11.112,15.117,20.124,28.023,33.032,35]nonatriaconta-1(33),2,4,6(39),7,9,11,13,15,17(36),18,20,22,24,26,28(35),29,31-octadecaene
CID 136882036
N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-2-[15-[2-[N-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl]-C-hydroxycarbonimidoyl]phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzenecarboximidic acid
CID 101177580
45,49,54,58-tetraethyl-44,50,53,59-tetramethyl-6,9,12,15,26,29,32,35-octaoxa-61,62,63,64-tetrazadecacyclo[40.9.9.22,5.143,46.148,51.152,55.157,60.016,21.020,25.036,41]hexahexaconta-1(51),2(66),3,5(65),16,18,20,22,24,36,38,40,42,44,46(64),47,49,52,54,56,58,60-docosaene
CID 11983119
5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-(4-iodophenyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin
CID 10985754
methyl 4-[7,8,12,13-tetraethyl-18-(4-methoxy-4-oxobutyl)-10-[2-(2-methoxy-2-oxoethyl)phenyl]-3,17-dimethyl-21,23-dihydroporphyrin-2-yl]butanoate
CID 173488074
9,14,18,37,41,46-hexaethyl-8,13,19,25,27,30,36,42,47-nonamethyl-23,32,59,60,61,62,63,64-octazatetradecacyclo[52.3.1.17,10.112,15.117,20.135,38.140,43.145,48.05,57.06,24.022,26.029,33.031,49.050,55]tetrahexaconta-1(57),2,4,6(24),7,9,11,13,15(63),16,18,20,22,25,29(33),30,34,36,38(61),39,41,43,45(59),46,48,50,52,54(58),55-nonacosaene
CID 136634773

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,8,12,18-tetraethyl-15-(2-methoxycarbonylphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzoate?
The IUPAC name of methyl 2-[2,8,12,18-tetraethyl-15-(2-methoxycarbonylphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzoate (CID 135578098) is methyl 2-[2,8,12,18-tetraethyl-15-(2-methoxycarbonylphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzoate.
What is the SMILES notation for methyl 2-[2,8,12,18-tetraethyl-15-(2-methoxycarbonylphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzoate?
The canonical SMILES for methyl 2-[2,8,12,18-tetraethyl-15-(2-methoxycarbonylphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzoate is CCC1=C(C)c2nc1cc1[nH]c(c(C)c1CC)c(-c1ccccc1C(=O)OC)c1nc(cc3[nH]c(c(C)c3CC)c2-c2ccccc2C(=O)OC)C(CC)=C1C.
What is the InChIKey of methyl 2-[2,8,12,18-tetraethyl-15-(2-methoxycarbonylphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzoate?
The InChIKey is UBAVFPLVOVWGEW-HLGYMJBZSA-N. The full InChI is InChI=1S/C48H50N4O4/c1-11-29-25(5)43-41(33-19-15-17-21-35(33)47(53)55-9)44-27(7)31(13-3)39(51-44)24-40-32(14-4)28(8)46(52-40)42(34-20-16-18-22-36(34)48(54)56-10)45-26(6)30(12-2)38(50-45)23-37(29)49-43/h15-24,49,52H,11-14H2,1-10H3/b37-23-,38-23-,39-24-,40-24-,43-41-,44-41-,45-42-,46-42-.
What are the key properties of methyl 2-[2,8,12,18-tetraethyl-15-(2-methoxycarbonylphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzoate?
methyl 2-[2,8,12,18-tetraethyl-15-(2-methoxycarbonylphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzoate has a molecular weight of 746.95 g/mol, XLogP of 11.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,8,12,18-tetraethyl-15-(2-methoxycarbonylphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 135578098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).