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

C50H38N4O4 — CID 135745374

IUPACmethyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C50H38N4O4/c1-29-5-9-31(10-6-29)45-37-21-25-41(51-37)47(33-13-17-35(18-14-33)49(55)57-3)43-27-23-39(53-43)46(32-11-7-30(2)8-12-32)40-24-28-44(54-40)48(42-26-22-38(45)52-42)34-15-19-36(20-16-34)50(56)58-4/h5-28,51,54H,1-4H3/b45-37-,45-38-,46-39-,46-40-,47-41-,47-43-,48-42-,48-44-
InChIKeyQWECJAOIFHGRGB-ZNSTUQKDSA-N
MW758.88 g/mol
LogP11.51
Rot. Bonds6

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

methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate (PubChem CID 135745374) has the molecular formula C50H38N4O4 and a molecular weight of 758.88 g/mol. Its IUPAC name is methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
PubChem CID135745374
Molecular FormulaC50H38N4O4
Molecular Weight758.88 g/mol
Exact Mass758.29
IUPAC Namemethyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C50H38N4O4/c1-29-5-9-31(10-6-29)45-37-21-25-41(51-37)47(33-13-17-35(18-14-33)49(55)57-3)43-27-23-39(53-43)46(32-11-7-30(2)8-12-32)40-24-28-44(54-40)48(42-26-22-38(45)52-42)34-15-19-36(20-16-34)50(56)58-4/h5-28,51,54H,1-4H3/b45-37-,45-38-,46-39-,46-40-,47-41-,47-43-,48-42-,48-44-
InChIKeyQWECJAOIFHGRGB-ZNSTUQKDSA-N
XLogP11.51
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.88
LogP ≤ 511.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate with MolForge

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Related Compounds

meso-Tetra(4-carboxyphenyl)porphine
CID 86278368
5-[4-[10,15,20-Tris[4-(3,5-dicarboxyphenyl)phenyl]-21,24-dihydroporphyrin-5-yl]phenyl]benzene-1,3-dicarboxylic acid
CID 44322946
4-[10,15,20-Tris(4-carboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzoic acid
CID 5479495
5-(4-Carboxyphenyl)-10,15,20-triphenylporphyrin
CID 135446084
Purpurin 18 methyl ester
CID 135470466
4-[4-[10,15,20-Tris[4-(4-carboxyphenyl)phenyl]-21,24-dihydroporphyrin-5-yl]phenyl]benzoic acid
CID 44322878
3-[4-[(5Z,10Z,14Z,19Z)-10,15,20-tris[4-(3-carboxyphenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzoic acid
CID 49774634
4-[10-(4-Carboxyphenyl)-15,20-bis[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137658592
3-[(2S,3S)-8-ethenyl-13-ethyl-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
CID 164616655
3-[8,13-Bis[1,2-bis[[4-(dimethylamino)benzoyl]oxy]ethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 25074421
Tetrakis(3,5-dicarboxyphenyl)porphyrin
CID 44240544
Pheide a
CID 135887872

Frequently Asked Questions

What is the IUPAC name of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The IUPAC name of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate (CID 135745374) is methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The canonical SMILES for methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate is COC(=O)c1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The InChIKey is QWECJAOIFHGRGB-ZNSTUQKDSA-N. The full InChI is InChI=1S/C50H38N4O4/c1-29-5-9-31(10-6-29)45-37-21-25-41(51-37)47(33-13-17-35(18-14-33)49(55)57-3)43-27-23-39(53-43)46(32-11-7-30(2)8-12-32)40-24-28-44(54-40)48(42-26-22-38(45)52-42)34-15-19-36(20-16-34)50(56)58-4/h5-28,51,54H,1-4H3/b45-37-,45-38-,46-39-,46-40-,47-41-,47-43-,48-42-,48-44-.
What are the key properties of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate has a molecular weight of 758.88 g/mol, XLogP of 11.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 135745374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).