[4-[10,15,20-tris(4-benzoyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate

C72H46N4O8 — CID 100941712

IUPAC[4-[10,15,20-tris(4-benzoyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate
SMILESO=C(Oc1ccc(-c2c3nc(c(-c4ccc(OC(=O)c5ccccc5)cc4)c4ccc([nH]4)c(-c4ccc(OC(=O)c5ccccc5)cc4)c4nc(c(-c5ccc(OC(=O)c6ccccc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1)c1ccccc1
InChIInChI=1S/C72H46N4O8/c77-69(49-13-5-1-6-14-49)81-53-29-21-45(22-30-53)65-57-37-39-59(73-57)66(46-23-31-54(32-24-46)82-70(78)50-15-7-2-8-16-50)61-41-43-63(75-61)68(48-27-35-56(36-28-48)84-72(80)52-19-11-4-12-20-52)64-44-42-62(76-64)67(60-40-38-58(65)74-60)47-25-33-55(34-26-47)83-71(79)51-17-9-3-10-18-51/h1-44,73,76H/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-
InChIKeyIGTUOJMLKGBLDF-ZOUHOBQGSA-N
MW1095.18 g/mol
LogP16.20
Rot. Bonds12

About [4-[10,15,20-tris(4-benzoyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate

[4-[10,15,20-tris(4-benzoyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate (PubChem CID 100941712) has the molecular formula C72H46N4O8 and a molecular weight of 1095.18 g/mol. Its IUPAC name is [4-[10,15,20-tris(4-benzoyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[10,15,20-tris(4-benzoyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate
PubChem CID100941712
Molecular FormulaC72H46N4O8
Molecular Weight1095.18 g/mol
Exact Mass1094.33
IUPAC Name[4-[10,15,20-tris(4-benzoyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate
SMILESO=C(Oc1ccc(-c2c3nc(c(-c4ccc(OC(=O)c5ccccc5)cc4)c4ccc([nH]4)c(-c4ccc(OC(=O)c5ccccc5)cc4)c4nc(c(-c5ccc(OC(=O)c6ccccc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1)c1ccccc1
InChIInChI=1S/C72H46N4O8/c77-69(49-13-5-1-6-14-49)81-53-29-21-45(22-30-53)65-57-37-39-59(73-57)66(46-23-31-54(32-24-46)82-70(78)50-15-7-2-8-16-50)61-41-43-63(75-61)68(48-27-35-56(36-28-48)84-72(80)52-19-11-4-12-20-52)64-44-42-62(76-64)67(60-40-38-58(65)74-60)47-25-33-55(34-26-47)83-71(79)51-17-9-3-10-18-51/h1-44,73,76H/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-
InChIKeyIGTUOJMLKGBLDF-ZOUHOBQGSA-N
XLogP16.20
TPSA162.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.18
LogP ≤ 516.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[10,15,20-tris(4-benzoyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate with MolForge

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Related Compounds

5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrin
CID 135404412
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
2-[4-(10,15,20-Triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl nitrate
CID 135869413
5,10,15,20-Tetrakis(4-carboxymethyloxyphenyl)-21H,23H-porphine
CID 16133335
[6-(Diethylamino)-9-[2-[3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium iodide
CID 46225652
5-(4-Methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135507716
2-[4-[10,15,20-Tris[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethanol
CID 135897829
Methyl 2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]acetate
CID 135912177
2-[4-[10,15,20-Tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl nitrate
CID 136184142
3-[4-(10,15,20-Triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propyl nitrate
CID 136184143
3-[4-[10,15,20-Tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl nitrate
CID 136184144

Frequently Asked Questions

What is the IUPAC name of [4-[10,15,20-tris(4-benzoyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate?
The IUPAC name of [4-[10,15,20-tris(4-benzoyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate (CID 100941712) is [4-[10,15,20-tris(4-benzoyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate.
What is the SMILES notation for [4-[10,15,20-tris(4-benzoyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate?
The canonical SMILES for [4-[10,15,20-tris(4-benzoyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate is O=C(Oc1ccc(-c2c3nc(c(-c4ccc(OC(=O)c5ccccc5)cc4)c4ccc([nH]4)c(-c4ccc(OC(=O)c5ccccc5)cc4)c4nc(c(-c5ccc(OC(=O)c6ccccc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1)c1ccccc1.
What is the InChIKey of [4-[10,15,20-tris(4-benzoyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate?
The InChIKey is IGTUOJMLKGBLDF-ZOUHOBQGSA-N. The full InChI is InChI=1S/C72H46N4O8/c77-69(49-13-5-1-6-14-49)81-53-29-21-45(22-30-53)65-57-37-39-59(73-57)66(46-23-31-54(32-24-46)82-70(78)50-15-7-2-8-16-50)61-41-43-63(75-61)68(48-27-35-56(36-28-48)84-72(80)52-19-11-4-12-20-52)64-44-42-62(76-64)67(60-40-38-58(65)74-60)47-25-33-55(34-26-47)83-71(79)51-17-9-3-10-18-51/h1-44,73,76H/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-.
What are the key properties of [4-[10,15,20-tris(4-benzoyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate?
[4-[10,15,20-tris(4-benzoyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate has a molecular weight of 1095.18 g/mol, XLogP of 16.20, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[10,15,20-tris(4-benzoyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate is sourced from PubChem (CID 100941712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).