methyl 4-[[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl]diazenyl]benzoate

C49H33N9O2 — CID 135545256

IUPACmethyl 4-[[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl]diazenyl]benzoate
SMILESCOC(=O)c1ccc(/N=N/c2ccc(-c3c4nc(c(-c5ccncc5)c5ccc([nH]5)c(-c5ccncc5)c5nc(c(-c6ccncc6)c6ccc3[nH]6)C=C5)C=C4)cc2)cc1
InChIInChI=1S/C49H33N9O2/c1-60-49(59)34-4-8-36(9-5-34)58-57-35-6-2-30(3-7-35)45-37-10-12-39(53-37)46(31-18-24-50-25-19-31)41-14-16-43(55-41)48(33-22-28-52-29-23-33)44-17-15-42(56-44)47(32-20-26-51-27-21-32)40-13-11-38(45)54-40/h2-29,53,56H,1H3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-,58-57+
InChIKeyPGLHRWNKIKDWFY-KNKFPQIXSA-N
MW779.86 g/mol
LogP11.71
Rot. Bonds7

About methyl 4-[[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl]diazenyl]benzoate

methyl 4-[[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl]diazenyl]benzoate (PubChem CID 135545256) has the molecular formula C49H33N9O2 and a molecular weight of 779.86 g/mol. Its IUPAC name is methyl 4-[[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl]diazenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl]diazenyl]benzoate
PubChem CID135545256
Molecular FormulaC49H33N9O2
Molecular Weight779.86 g/mol
Exact Mass779.28
IUPAC Namemethyl 4-[[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl]diazenyl]benzoate
SMILESCOC(=O)c1ccc(/N=N/c2ccc(-c3c4nc(c(-c5ccncc5)c5ccc([nH]5)c(-c5ccncc5)c5nc(c(-c6ccncc6)c6ccc3[nH]6)C=C5)C=C4)cc2)cc1
InChIInChI=1S/C49H33N9O2/c1-60-49(59)34-4-8-36(9-5-34)58-57-35-6-2-30(3-7-35)45-37-10-12-39(53-37)46(31-18-24-50-25-19-31)41-14-16-43(55-41)48(33-22-28-52-29-23-33)44-17-15-42(56-44)47(32-20-26-51-27-21-32)40-13-11-38(45)54-40/h2-29,53,56H,1H3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-,58-57+
InChIKeyPGLHRWNKIKDWFY-KNKFPQIXSA-N
XLogP11.71
TPSA147.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.86
LogP ≤ 511.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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

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Related Compounds

methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341
methyl 4-[10,20-diethynyl-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 177459677
acetic acid;5,10,15,20-tetrapyridin-4-yl-21,23-dihydroporphyrin
CID 135956863
methyl 4-[15-(4-aminophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136726294
2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 162769066
methyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 135427018
methyl 4-[10,20-bis(4-methoxyphenyl)-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 135536094
methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 135988608
methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis[2-tri(propan-2-yl)silylethynyl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 137248087
methyl 4-[10,20-dibromo-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 135445297
prop-2-enyl 4-[10,15,20-tris(4-prop-2-enoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136682974
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 methyl 4-[[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl]diazenyl]benzoate?
The IUPAC name of methyl 4-[[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl]diazenyl]benzoate (CID 135545256) is methyl 4-[[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl]diazenyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl]diazenyl]benzoate?
The canonical SMILES for methyl 4-[[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl]diazenyl]benzoate is COC(=O)c1ccc(/N=N/c2ccc(-c3c4nc(c(-c5ccncc5)c5ccc([nH]5)c(-c5ccncc5)c5nc(c(-c6ccncc6)c6ccc3[nH]6)C=C5)C=C4)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl]diazenyl]benzoate?
The InChIKey is PGLHRWNKIKDWFY-KNKFPQIXSA-N. The full InChI is InChI=1S/C49H33N9O2/c1-60-49(59)34-4-8-36(9-5-34)58-57-35-6-2-30(3-7-35)45-37-10-12-39(53-37)46(31-18-24-50-25-19-31)41-14-16-43(55-41)48(33-22-28-52-29-23-33)44-17-15-42(56-44)47(32-20-26-51-27-21-32)40-13-11-38(45)54-40/h2-29,53,56H,1H3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-,58-57+.
What are the key properties of methyl 4-[[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl]diazenyl]benzoate?
methyl 4-[[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl]diazenyl]benzoate has a molecular weight of 779.86 g/mol, XLogP of 11.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl]diazenyl]benzoate is sourced from PubChem (CID 135545256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).