methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate

C46H32N4O2 — CID 171991341

IUPACmethyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C46H32N4O2/c1-52-46(51)33-19-17-32(18-20-33)45-40-27-25-38(49-40)43(30-13-7-3-8-14-30)36-23-21-34(47-36)42(29-11-5-2-6-12-29)35-22-24-37(48-35)44(31-15-9-4-10-16-31)39-26-28-41(45)50-39/h2-28,49-50H,1H3/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-
InChIKeyNRARQKOBAHSFBD-HIXPDHBDSA-N
MW672.79 g/mol
LogP11.11
Rot. Bonds5

About methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate

methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate (PubChem CID 171991341) has the molecular formula C46H32N4O2 and a molecular weight of 672.79 g/mol. Its IUPAC name is methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
PubChem CID171991341
Molecular FormulaC46H32N4O2
Molecular Weight672.79 g/mol
Exact Mass672.25
IUPAC Namemethyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C46H32N4O2/c1-52-46(51)33-19-17-32(18-20-33)45-40-27-25-38(49-40)43(30-13-7-3-8-14-30)36-23-21-34(47-36)42(29-11-5-2-6-12-29)35-22-24-37(48-35)44(31-15-9-4-10-16-31)39-26-28-41(45)50-39/h2-28,49-50H,1H3/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-
InChIKeyNRARQKOBAHSFBD-HIXPDHBDSA-N
XLogP11.11
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.79
LogP ≤ 511.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[10,20-diethynyl-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 177459677
N-methyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide
CID 136642660
4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
CID 136902021
methyl 4-[[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl]diazenyl]benzoate
CID 135545256
methyl 4-[15-(4-aminophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136726294
dimethyl 2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate
CID 135443521
gold;methyl 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzoate
CID 162468799
2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 162769066
methyl 4-[10,20-bis(4-methoxyphenyl)-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 135536094
methyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 135427018
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate?
The IUPAC name of methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate (CID 171991341) is methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate.
What is the SMILES notation for methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate?
The canonical SMILES for methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate is COC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate?
The InChIKey is NRARQKOBAHSFBD-HIXPDHBDSA-N. The full InChI is InChI=1S/C46H32N4O2/c1-52-46(51)33-19-17-32(18-20-33)45-40-27-25-38(49-40)43(30-13-7-3-8-14-30)36-23-21-34(47-36)42(29-11-5-2-6-12-29)35-22-24-37(48-35)44(31-15-9-4-10-16-31)39-26-28-41(45)50-39/h2-28,49-50H,1H3/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-.
What are the key properties of methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate?
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate has a molecular weight of 672.79 g/mol, XLogP of 11.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate is sourced from PubChem (CID 171991341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).