ethyl 4-[4-(10,15,20-trinaphthalen-1-yl-21,23-dihydroporphyrin-5-yl)phenoxy]butanoate

C62H46N4O3 — CID 137254251

IUPACethyl 4-[4-(10,15,20-trinaphthalen-1-yl-21,23-dihydroporphyrin-5-yl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(-c2c3nc(c(-c4cccc5ccccc45)c4ccc([nH]4)c(-c4cccc5ccccc45)c4nc(c(-c5cccc6ccccc56)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C62H46N4O3/c1-2-68-58(67)25-12-38-69-43-28-26-42(27-29-43)59-50-30-32-52(63-50)60(47-22-9-16-39-13-3-6-19-44(39)47)54-34-36-56(65-54)62(49-24-11-18-41-15-5-8-21-46(41)49)57-37-35-55(66-57)61(53-33-31-51(59)64-53)48-23-10-17-40-14-4-7-20-45(40)48/h3-11,13-24,26-37,63,66H,2,12,25,38H2,1H3/b59-50-,59-51-,60-52-,60-54-,61-53-,61-55-,62-56-,62-57-
InChIKeyMMOCBNZWQNTJDW-FQORXOEESA-N
MW895.08 g/mol
LogP15.51
Rot. Bonds10

About ethyl 4-[4-(10,15,20-trinaphthalen-1-yl-21,23-dihydroporphyrin-5-yl)phenoxy]butanoate

ethyl 4-[4-(10,15,20-trinaphthalen-1-yl-21,23-dihydroporphyrin-5-yl)phenoxy]butanoate (PubChem CID 137254251) has the molecular formula C62H46N4O3 and a molecular weight of 895.08 g/mol. Its IUPAC name is ethyl 4-[4-(10,15,20-trinaphthalen-1-yl-21,23-dihydroporphyrin-5-yl)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-(10,15,20-trinaphthalen-1-yl-21,23-dihydroporphyrin-5-yl)phenoxy]butanoate
PubChem CID137254251
Molecular FormulaC62H46N4O3
Molecular Weight895.08 g/mol
Exact Mass894.36
IUPAC Nameethyl 4-[4-(10,15,20-trinaphthalen-1-yl-21,23-dihydroporphyrin-5-yl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(-c2c3nc(c(-c4cccc5ccccc45)c4ccc([nH]4)c(-c4cccc5ccccc45)c4nc(c(-c5cccc6ccccc56)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C62H46N4O3/c1-2-68-58(67)25-12-38-69-43-28-26-42(27-29-43)59-50-30-32-52(63-50)60(47-22-9-16-39-13-3-6-19-44(39)47)54-34-36-56(65-54)62(49-24-11-18-41-15-5-8-21-46(41)49)57-37-35-55(66-57)61(53-33-31-51(59)64-53)48-23-10-17-40-14-4-7-20-45(40)48/h3-11,13-24,26-37,63,66H,2,12,25,38H2,1H3/b59-50-,59-51-,60-52-,60-54-,61-53-,61-55-,62-56-,62-57-
InChIKeyMMOCBNZWQNTJDW-FQORXOEESA-N
XLogP15.51
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.08
LogP ≤ 515.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-(10,15,20-trinaphthalen-1-yl-21,23-dihydroporphyrin-5-yl)phenoxy]butanoate with MolForge

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Related Compounds

ethyl 4-[4-[15-[4-(4-ethoxy-4-oxobutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butanoate
CID 135451095
tetrapotassium;4-[4-[10,15,20-tris[4-(3-carboxylatopropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butanoate
CID 136832974
5,10,15-triphenyl-20-[4-[6-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]hexoxy]phenyl]-21,23-dihydroporphyrin
CID 101169177
5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984
ethyl 3-[15-(3-ethoxy-3-oxopropyl)-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]propanoate
CID 102393326
3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propan-1-ol
CID 136693994
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
5-[4-[15-[4-(5-hydroxypentoxy)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentan-1-ol
CID 136753079
5,10,15,20-tetrakis[4-(naphthalen-1-ylmethoxy)phenyl]-21,23-dihydroporphyrin
CID 101494518
4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136916252
5,10,15-tris(4-tert-butylphenyl)-20-[4-[4-[1-[2-[4-[4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]butoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutoxy]phenyl]-21,23-dihydroporphyrin
CID 132506460
diethyl 6-[10,15,20-tris[1,3-bis(ethoxycarbonyl)azulen-6-yl]-21,23-dihydroporphyrin-5-yl]azulene-1,3-dicarboxylate
CID 102371888

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(10,15,20-trinaphthalen-1-yl-21,23-dihydroporphyrin-5-yl)phenoxy]butanoate?
The IUPAC name of ethyl 4-[4-(10,15,20-trinaphthalen-1-yl-21,23-dihydroporphyrin-5-yl)phenoxy]butanoate (CID 137254251) is ethyl 4-[4-(10,15,20-trinaphthalen-1-yl-21,23-dihydroporphyrin-5-yl)phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[4-(10,15,20-trinaphthalen-1-yl-21,23-dihydroporphyrin-5-yl)phenoxy]butanoate?
The canonical SMILES for ethyl 4-[4-(10,15,20-trinaphthalen-1-yl-21,23-dihydroporphyrin-5-yl)phenoxy]butanoate is CCOC(=O)CCCOc1ccc(-c2c3nc(c(-c4cccc5ccccc45)c4ccc([nH]4)c(-c4cccc5ccccc45)c4nc(c(-c5cccc6ccccc56)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of ethyl 4-[4-(10,15,20-trinaphthalen-1-yl-21,23-dihydroporphyrin-5-yl)phenoxy]butanoate?
The InChIKey is MMOCBNZWQNTJDW-FQORXOEESA-N. The full InChI is InChI=1S/C62H46N4O3/c1-2-68-58(67)25-12-38-69-43-28-26-42(27-29-43)59-50-30-32-52(63-50)60(47-22-9-16-39-13-3-6-19-44(39)47)54-34-36-56(65-54)62(49-24-11-18-41-15-5-8-21-46(41)49)57-37-35-55(66-57)61(53-33-31-51(59)64-53)48-23-10-17-40-14-4-7-20-45(40)48/h3-11,13-24,26-37,63,66H,2,12,25,38H2,1H3/b59-50-,59-51-,60-52-,60-54-,61-53-,61-55-,62-56-,62-57-.
What are the key properties of ethyl 4-[4-(10,15,20-trinaphthalen-1-yl-21,23-dihydroporphyrin-5-yl)phenoxy]butanoate?
ethyl 4-[4-(10,15,20-trinaphthalen-1-yl-21,23-dihydroporphyrin-5-yl)phenoxy]butanoate has a molecular weight of 895.08 g/mol, XLogP of 15.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(10,15,20-trinaphthalen-1-yl-21,23-dihydroporphyrin-5-yl)phenoxy]butanoate is sourced from PubChem (CID 137254251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).