ethyl 2-cyano-2-(5,7,8,10,15,17,18,20-octakis-phenyl-21,23-dihydroporphyrin-2-yl)acetate

C73H51N5O2 — CID 132938132

IUPACethyl 2-cyano-2-(5,7,8,10,15,17,18,20-octakis-phenyl-21,23-dihydroporphyrin-2-yl)acetate
SMILESCCOC(=O)C(C#N)c1cc2[nH]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c2-c2ccccc2)C(c2ccccc2)=C3c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C73H51N5O2/c1-2-80-73(79)56(46-74)55-45-59-62(49-31-15-5-16-32-49)71-64(51-35-19-7-20-36-51)63(50-33-17-6-18-34-50)69(77-71)60(47-27-11-3-12-28-47)57-43-44-58(75-57)61(48-29-13-4-14-30-48)70-65(52-37-21-8-22-38-52)66(53-39-23-9-24-40-53)72(78-70)67(68(55)76-59)54-41-25-10-26-42-54/h3-45,56,75-76H,2H2,1H3/b60-57-,61-58-,62-59-,68-67-,69-60-,70-61-,71-62-,72-67-
InChIKeyZLJVPXHEFWLKRT-OSCPPMEXSA-N
MW1030.24 g/mol
LogP17.17
Rot. Bonds11

About ethyl 2-cyano-2-(5,7,8,10,15,17,18,20-octakis-phenyl-21,23-dihydroporphyrin-2-yl)acetate

ethyl 2-cyano-2-(5,7,8,10,15,17,18,20-octakis-phenyl-21,23-dihydroporphyrin-2-yl)acetate (PubChem CID 132938132) has the molecular formula C73H51N5O2 and a molecular weight of 1030.24 g/mol. Its IUPAC name is ethyl 2-cyano-2-(5,7,8,10,15,17,18,20-octakis-phenyl-21,23-dihydroporphyrin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(5,7,8,10,15,17,18,20-octakis-phenyl-21,23-dihydroporphyrin-2-yl)acetate
PubChem CID132938132
Molecular FormulaC73H51N5O2
Molecular Weight1030.24 g/mol
Exact Mass1029.40
IUPAC Nameethyl 2-cyano-2-(5,7,8,10,15,17,18,20-octakis-phenyl-21,23-dihydroporphyrin-2-yl)acetate
SMILESCCOC(=O)C(C#N)c1cc2[nH]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c2-c2ccccc2)C(c2ccccc2)=C3c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C73H51N5O2/c1-2-80-73(79)56(46-74)55-45-59-62(49-31-15-5-16-32-49)71-64(51-35-19-7-20-36-51)63(50-33-17-6-18-34-50)69(77-71)60(47-27-11-3-12-28-47)57-43-44-58(75-57)61(48-29-13-4-14-30-48)70-65(52-37-21-8-22-38-52)66(53-39-23-9-24-40-53)72(78-70)67(68(55)76-59)54-41-25-10-26-42-54/h3-45,56,75-76H,2H2,1H3/b60-57-,61-58-,62-59-,68-67-,69-60-,70-61-,71-62-,72-67-
InChIKeyZLJVPXHEFWLKRT-OSCPPMEXSA-N
XLogP17.17
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001030.24
LogP ≤ 517.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-cyano-2-(5,7,8,10,15,17,18,20-octakis-phenyl-21,23-dihydroporphyrin-2-yl)acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(5,7,8,10,15,17,18,20-octakis-phenyl-21,23-dihydroporphyrin-2-yl)acetate?
The IUPAC name of ethyl 2-cyano-2-(5,7,8,10,15,17,18,20-octakis-phenyl-21,23-dihydroporphyrin-2-yl)acetate (CID 132938132) is ethyl 2-cyano-2-(5,7,8,10,15,17,18,20-octakis-phenyl-21,23-dihydroporphyrin-2-yl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(5,7,8,10,15,17,18,20-octakis-phenyl-21,23-dihydroporphyrin-2-yl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(5,7,8,10,15,17,18,20-octakis-phenyl-21,23-dihydroporphyrin-2-yl)acetate is CCOC(=O)C(C#N)c1cc2[nH]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c2-c2ccccc2)C(c2ccccc2)=C3c2ccccc2)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of ethyl 2-cyano-2-(5,7,8,10,15,17,18,20-octakis-phenyl-21,23-dihydroporphyrin-2-yl)acetate?
The InChIKey is ZLJVPXHEFWLKRT-OSCPPMEXSA-N. The full InChI is InChI=1S/C73H51N5O2/c1-2-80-73(79)56(46-74)55-45-59-62(49-31-15-5-16-32-49)71-64(51-35-19-7-20-36-51)63(50-33-17-6-18-34-50)69(77-71)60(47-27-11-3-12-28-47)57-43-44-58(75-57)61(48-29-13-4-14-30-48)70-65(52-37-21-8-22-38-52)66(53-39-23-9-24-40-53)72(78-70)67(68(55)76-59)54-41-25-10-26-42-54/h3-45,56,75-76H,2H2,1H3/b60-57-,61-58-,62-59-,68-67-,69-60-,70-61-,71-62-,72-67-.
What are the key properties of ethyl 2-cyano-2-(5,7,8,10,15,17,18,20-octakis-phenyl-21,23-dihydroporphyrin-2-yl)acetate?
ethyl 2-cyano-2-(5,7,8,10,15,17,18,20-octakis-phenyl-21,23-dihydroporphyrin-2-yl)acetate has a molecular weight of 1030.24 g/mol, XLogP of 17.17, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(5,7,8,10,15,17,18,20-octakis-phenyl-21,23-dihydroporphyrin-2-yl)acetate is sourced from PubChem (CID 132938132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).