ethyl 2-[10,20-dibromo-15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate

C40H30Br2N6O3 — CID 136727718

IUPACethyl 2-[10,20-dibromo-15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCCOC(=O)c1ccccc1-c1c2nc(c(Br)c3ccc([nH]3)c(-c3cnn(Cc4ccc(OC)cc4)c3)c3nc(c(Br)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C40H30Br2N6O3/c1-3-51-40(49)27-7-5-4-6-26(27)37-30-14-18-34(46-30)38(41)32-16-12-28(44-32)36(29-13-17-33(45-29)39(42)35-19-15-31(37)47-35)24-20-43-48(22-24)21-23-8-10-25(50-2)11-9-23/h4-20,22,44,47H,3,21H2,1-2H3/b36-28-,36-29-,37-30-,37-31-,38-32+,38-34+,39-33+,39-35+
InChIKeySFJWDBGJGCTQRT-MHMYTBEPSA-N
MW802.53 g/mol
LogP9.94
Rot. Bonds7

About ethyl 2-[10,20-dibromo-15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate

ethyl 2-[10,20-dibromo-15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate (PubChem CID 136727718) has the molecular formula C40H30Br2N6O3 and a molecular weight of 802.53 g/mol. Its IUPAC name is ethyl 2-[10,20-dibromo-15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[10,20-dibromo-15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate
PubChem CID136727718
Molecular FormulaC40H30Br2N6O3
Molecular Weight802.53 g/mol
Exact Mass800.07
IUPAC Nameethyl 2-[10,20-dibromo-15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCCOC(=O)c1ccccc1-c1c2nc(c(Br)c3ccc([nH]3)c(-c3cnn(Cc4ccc(OC)cc4)c3)c3nc(c(Br)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C40H30Br2N6O3/c1-3-51-40(49)27-7-5-4-6-26(27)37-30-14-18-34(46-30)38(41)32-16-12-28(44-32)36(29-13-17-33(45-29)39(42)35-19-15-31(37)47-35)24-20-43-48(22-24)21-23-8-10-25(50-2)11-9-23/h4-20,22,44,47H,3,21H2,1-2H3/b36-28-,36-29-,37-30-,37-31-,38-32+,38-34+,39-33+,39-35+
InChIKeySFJWDBGJGCTQRT-MHMYTBEPSA-N
XLogP9.94
TPSA110.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.53
LogP ≤ 59.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 136727719
diethyl 6-[10,15,20-tris[1,3-bis(ethoxycarbonyl)azulen-6-yl]-21,23-dihydroporphyrin-5-yl]azulene-1,3-dicarboxylate
CID 102371888
ethyl 2-[15-(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136868307
ethyl 3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 66668814
ethyl 3-[10,20-bis(2-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 137274662
ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136859874
5-bromo-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135425278
titanium;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 157132426
5-(4-methoxyphenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
CID 135778239
ethyl 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136801785
2-chloro-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyridine
CID 137373649
5-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]furan-2-carboxylic acid
CID 122559517

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[10,20-dibromo-15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate?
The IUPAC name of ethyl 2-[10,20-dibromo-15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate (CID 136727718) is ethyl 2-[10,20-dibromo-15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate.
What is the SMILES notation for ethyl 2-[10,20-dibromo-15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate?
The canonical SMILES for ethyl 2-[10,20-dibromo-15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate is CCOC(=O)c1ccccc1-c1c2nc(c(Br)c3ccc([nH]3)c(-c3cnn(Cc4ccc(OC)cc4)c3)c3nc(c(Br)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of ethyl 2-[10,20-dibromo-15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate?
The InChIKey is SFJWDBGJGCTQRT-MHMYTBEPSA-N. The full InChI is InChI=1S/C40H30Br2N6O3/c1-3-51-40(49)27-7-5-4-6-26(27)37-30-14-18-34(46-30)38(41)32-16-12-28(44-32)36(29-13-17-33(45-29)39(42)35-19-15-31(37)47-35)24-20-43-48(22-24)21-23-8-10-25(50-2)11-9-23/h4-20,22,44,47H,3,21H2,1-2H3/b36-28-,36-29-,37-30-,37-31-,38-32+,38-34+,39-33+,39-35+.
What are the key properties of ethyl 2-[10,20-dibromo-15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate?
ethyl 2-[10,20-dibromo-15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate has a molecular weight of 802.53 g/mol, XLogP of 9.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[10,20-dibromo-15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 136727718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).