5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carboxylic acid

C49H38N4O2 — CID 136824556

IUPAC5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carboxylic acid
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4cc(C(=O)O)c([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C49H38N4O2/c1-28-5-13-32(14-6-28)44-37-21-22-38(50-37)45(33-15-7-29(2)8-16-33)40-25-26-42(52-40)47(35-19-11-31(4)12-20-35)48-36(49(54)55)27-43(53-48)46(41-24-23-39(44)51-41)34-17-9-30(3)10-18-34/h5-27,50,53H,1-4H3,(H,54,55)/b44-37-,44-39-,45-38-,45-40-,46-41-,46-43-,47-42-,48-47-
InChIKeyVQSVFAPEGKJMHE-DOCADPJRSA-N
MW714.87 g/mol
LogP12.26
Rot. Bonds5

About 5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carboxylic acid

5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carboxylic acid (PubChem CID 136824556) has the molecular formula C49H38N4O2 and a molecular weight of 714.87 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carboxylic acid.

Molecular Properties

Compound Name5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carboxylic acid
PubChem CID136824556
Molecular FormulaC49H38N4O2
Molecular Weight714.87 g/mol
Exact Mass714.30
IUPAC Name5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carboxylic acid
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4cc(C(=O)O)c([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C49H38N4O2/c1-28-5-13-32(14-6-28)44-37-21-22-38(50-37)45(33-15-7-29(2)8-16-33)40-25-26-42(52-40)47(35-19-11-31(4)12-20-35)48-36(49(54)55)27-43(53-48)46(41-24-23-39(44)51-41)34-17-9-30(3)10-18-34/h5-27,50,53H,1-4H3,(H,54,55)/b44-37-,44-39-,45-38-,45-40-,46-41-,46-43-,47-42-,48-47-
InChIKeyVQSVFAPEGKJMHE-DOCADPJRSA-N
XLogP12.26
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 512.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carbaldehyde
CID 136824553
nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
CID 170920867
2-methyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 10031928
5-[10,15,20-tris(3,5-dicarboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid
CID 170920505
[4-[10,20-bis(4-methylphenyl)-15-(4-phosphonophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]phosphonic acid
CID 136948391
CID 169095894
CID 169095894
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137211640
5-(4-methoxyphenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
CID 135778239
4-methyl-N-(4-methylphenyl)-N-[4-[10,15,20-tris[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]aniline
CID 101169394
ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136859874

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carboxylic acid?
The IUPAC name of 5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carboxylic acid (CID 136824556) is 5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carboxylic acid.
What is the SMILES notation for 5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carboxylic acid?
The canonical SMILES for 5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carboxylic acid is Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4cc(C(=O)O)c([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carboxylic acid?
The InChIKey is VQSVFAPEGKJMHE-DOCADPJRSA-N. The full InChI is InChI=1S/C49H38N4O2/c1-28-5-13-32(14-6-28)44-37-21-22-38(50-37)45(33-15-7-29(2)8-16-33)40-25-26-42(52-40)47(35-19-11-31(4)12-20-35)48-36(49(54)55)27-43(53-48)46(41-24-23-39(44)51-41)34-17-9-30(3)10-18-34/h5-27,50,53H,1-4H3,(H,54,55)/b44-37-,44-39-,45-38-,45-40-,46-41-,46-43-,47-42-,48-47-.
What are the key properties of 5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carboxylic acid?
5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carboxylic acid has a molecular weight of 714.87 g/mol, XLogP of 12.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carboxylic acid is sourced from PubChem (CID 136824556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).