5,10,15,20-tetrakis(3-methylperoxyphenyl)-21,23-dihydroporphyrin

C48H38N4O8 — CID 137303704

IUPAC5,10,15,20-tetrakis(3-methylperoxyphenyl)-21,23-dihydroporphyrin
SMILESCOOc1cccc(-c2c3nc(c(-c4cccc(OOC)c4)c4ccc([nH]4)c(-c4cccc(OOC)c4)c4nc(c(-c5cccc(OOC)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C48H38N4O8/c1-53-57-33-13-5-9-29(25-33)45-37-17-19-39(49-37)46(30-10-6-14-34(26-30)58-54-2)41-21-23-43(51-41)48(32-12-8-16-36(28-32)60-56-4)44-24-22-42(52-44)47(40-20-18-38(45)50-40)31-11-7-15-35(27-31)59-55-3/h5-28,49,52H,1-4H3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-
InChIKeyHTGMMXOFZFTFEU-PJEPRTEXSA-N
MW798.85 g/mol
LogP11.08
Rot. Bonds12

About 5,10,15,20-tetrakis(3-methylperoxyphenyl)-21,23-dihydroporphyrin

5,10,15,20-tetrakis(3-methylperoxyphenyl)-21,23-dihydroporphyrin (PubChem CID 137303704) has the molecular formula C48H38N4O8 and a molecular weight of 798.85 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(3-methylperoxyphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(3-methylperoxyphenyl)-21,23-dihydroporphyrin
PubChem CID137303704
Molecular FormulaC48H38N4O8
Molecular Weight798.85 g/mol
Exact Mass798.27
IUPAC Name5,10,15,20-tetrakis(3-methylperoxyphenyl)-21,23-dihydroporphyrin
SMILESCOOc1cccc(-c2c3nc(c(-c4cccc(OOC)c4)c4ccc([nH]4)c(-c4cccc(OOC)c4)c4nc(c(-c5cccc(OOC)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C48H38N4O8/c1-53-57-33-13-5-9-29(25-33)45-37-17-19-39(49-37)46(30-10-6-14-34(26-30)58-54-2)41-21-23-43(51-41)48(32-12-8-16-36(28-32)60-56-4)44-24-22-42(52-44)47(40-20-18-38(45)50-40)31-11-7-15-35(27-31)59-55-3/h5-28,49,52H,1-4H3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-
InChIKeyHTGMMXOFZFTFEU-PJEPRTEXSA-N
XLogP11.08
TPSA131.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.85
LogP ≤ 511.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2,7,12,17-tetrakis(3-methoxyphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene
CID 10169253
5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin
CID 136798653
1-[3-[10,20-dibromo-15-[3-(1,1-dihydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethane-1,1-diol
CID 162517667
5,10,15,20-tetrakis(3-methoxyphenyl)-7-nitro-21,23-dihydroporphyrin
CID 135480454
2-[(2S,3S)-3-(dicyanomethyl)-5,10,15,20-tetrakis(3-methoxyphenyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile
CID 100928996
triethyl-[6-[3-[10,15,20-tris[3-[6-(triethylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium
CID 137252824
3-[3-[10,15,20-tris[3-(2,3-dihydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propane-1,2-diol
CID 136746583
5,10,15,20-tetrakis(3-ethynylphenyl)-21,23-dihydroporphyrin
CID 136707552
5,15-bis(3-methoxyphenyl)-21,22-dihydroporphyrin
CID 11642161
2,7,12,17-tetrakis(3-methoxyphenyl)-24-nitro-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
CID 135493183
6-[3-[10,15-bis[3-[6-(tributylazaniumyl)hexoxy]phenyl]-20-[3-[10,15,20-tris[3-[6-(tributylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl-tributylazanium
CID 102531072
2,3-diethynyl-5-(3-methoxyphenyl)-10,15,20-tris(3-methylphenyl)-22,24-dihydroporphyrin-2,3-diol
CID 89408604

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(3-methylperoxyphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(3-methylperoxyphenyl)-21,23-dihydroporphyrin (CID 137303704) is 5,10,15,20-tetrakis(3-methylperoxyphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(3-methylperoxyphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(3-methylperoxyphenyl)-21,23-dihydroporphyrin is COOc1cccc(-c2c3nc(c(-c4cccc(OOC)c4)c4ccc([nH]4)c(-c4cccc(OOC)c4)c4nc(c(-c5cccc(OOC)c5)c5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of 5,10,15,20-tetrakis(3-methylperoxyphenyl)-21,23-dihydroporphyrin?
The InChIKey is HTGMMXOFZFTFEU-PJEPRTEXSA-N. The full InChI is InChI=1S/C48H38N4O8/c1-53-57-33-13-5-9-29(25-33)45-37-17-19-39(49-37)46(30-10-6-14-34(26-30)58-54-2)41-21-23-43(51-41)48(32-12-8-16-36(28-32)60-56-4)44-24-22-42(52-44)47(40-20-18-38(45)50-40)31-11-7-15-35(27-31)59-55-3/h5-28,49,52H,1-4H3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-.
What are the key properties of 5,10,15,20-tetrakis(3-methylperoxyphenyl)-21,23-dihydroporphyrin?
5,10,15,20-tetrakis(3-methylperoxyphenyl)-21,23-dihydroporphyrin has a molecular weight of 798.85 g/mol, XLogP of 11.08, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(3-methylperoxyphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 137303704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).