methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]benzoate

C54H46N4O4 — CID 11722051

IUPACmethyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C54H46N4O4/c1-29-25-31(3)47(32(4)26-29)51-43-21-17-39(55-43)49(35-9-13-37(14-10-35)53(59)61-7)41-19-23-45(57-41)52(48-33(5)27-30(2)28-34(48)6)46-24-20-42(58-46)50(40-18-22-44(51)56-40)36-11-15-38(16-12-36)54(60)62-8/h9-28,55,57H,1-8H3/b49-39-,49-41-,50-40-,50-42-,51-43+,51-44+,52-45+,52-46+
InChIKeyJTTAMOUBYKJTSC-ZABGCZTGSA-N
MW814.99 g/mol
LogP12.75
Rot. Bonds6

About methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]benzoate

methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]benzoate (PubChem CID 11722051) has the molecular formula C54H46N4O4 and a molecular weight of 814.99 g/mol. Its IUPAC name is methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]benzoate
PubChem CID11722051
Molecular FormulaC54H46N4O4
Molecular Weight814.99 g/mol
Exact Mass814.35
IUPAC Namemethyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C54H46N4O4/c1-29-25-31(3)47(32(4)26-29)51-43-21-17-39(55-43)49(35-9-13-37(14-10-35)53(59)61-7)41-19-23-45(57-41)52(48-33(5)27-30(2)28-34(48)6)46-24-20-42(58-46)50(40-18-22-44(51)56-40)36-11-15-38(16-12-36)54(60)62-8/h9-28,55,57H,1-8H3/b49-39-,49-41-,50-40-,50-42-,51-43+,51-44+,52-45+,52-46+
InChIKeyJTTAMOUBYKJTSC-ZABGCZTGSA-N
XLogP12.75
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.99
LogP ≤ 512.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-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
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-[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
4-[10,15,20-Tris[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137646923
Dimethyl 2,6-dimethyl-4-[4-[10,15,20-tris[4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-4-pyridinyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyridine-3,5-dicarboxylate
CID 168297369
3-[18-(2-Carboxyethyl)-8,13-bis(1,2-dibenzoyloxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 25074420

Frequently Asked Questions

What is the IUPAC name of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]benzoate?
The IUPAC name of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]benzoate (CID 11722051) is methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]benzoate?
The canonical SMILES for methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]benzoate is COC(=O)c1ccc(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc2C=C4)C=C3)cc1.
What is the InChIKey of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]benzoate?
The InChIKey is JTTAMOUBYKJTSC-ZABGCZTGSA-N. The full InChI is InChI=1S/C54H46N4O4/c1-29-25-31(3)47(32(4)26-29)51-43-21-17-39(55-43)49(35-9-13-37(14-10-35)53(59)61-7)41-19-23-45(57-41)52(48-33(5)27-30(2)28-34(48)6)46-24-20-42(58-46)50(40-18-22-44(51)56-40)36-11-15-38(16-12-36)54(60)62-8/h9-28,55,57H,1-8H3/b49-39-,49-41-,50-40-,50-42-,51-43+,51-44+,52-45+,52-46+.
What are the key properties of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]benzoate?
methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]benzoate has a molecular weight of 814.99 g/mol, XLogP of 12.75, 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(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 11722051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).