methyl 2-[1-[10,20-bis(2-aminophenyl)-15-[2-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]-21,23-dihydroporphyrin-5-yl]naphthalen-2-yl]oxyacetate

C58H44N6O6 — CID 136805862

IUPACmethyl 2-[1-[10,20-bis(2-aminophenyl)-15-[2-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]-21,23-dihydroporphyrin-5-yl]naphthalen-2-yl]oxyacetate
SMILESCOC(=O)COc1ccc2ccccc2c1-c1c2nc(c(-c3ccccc3N)c3ccc([nH]3)c(-c3c(OCC(=O)OC)ccc4ccccc34)c3nc(c(-c4ccccc4N)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C58H44N6O6/c1-67-51(65)31-69-49-29-19-33-11-3-5-13-35(33)55(49)57-45-25-21-41(61-45)53(37-15-7-9-17-39(37)59)43-23-27-47(63-43)58(56-36-14-6-4-12-34(36)20-30-50(56)70-32-52(66)68-2)48-28-24-44(64-48)54(42-22-26-46(57)62-42)38-16-8-10-18-40(38)60/h3-30,61,64H,31-32,59-60H2,1-2H3/b53-41-,53-43-,54-42-,54-44-,57-45+,57-46+,58-47+,58-48+
InChIKeyANRVTKZDXAOISM-UQWVXHCOSA-N
MW921.03 g/mol
LogP11.90
Rot. Bonds10

About methyl 2-[1-[10,20-bis(2-aminophenyl)-15-[2-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]-21,23-dihydroporphyrin-5-yl]naphthalen-2-yl]oxyacetate

methyl 2-[1-[10,20-bis(2-aminophenyl)-15-[2-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]-21,23-dihydroporphyrin-5-yl]naphthalen-2-yl]oxyacetate (PubChem CID 136805862) has the molecular formula C58H44N6O6 and a molecular weight of 921.03 g/mol. Its IUPAC name is methyl 2-[1-[10,20-bis(2-aminophenyl)-15-[2-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]-21,23-dihydroporphyrin-5-yl]naphthalen-2-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[1-[10,20-bis(2-aminophenyl)-15-[2-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]-21,23-dihydroporphyrin-5-yl]naphthalen-2-yl]oxyacetate
PubChem CID136805862
Molecular FormulaC58H44N6O6
Molecular Weight921.03 g/mol
Exact Mass920.33
IUPAC Namemethyl 2-[1-[10,20-bis(2-aminophenyl)-15-[2-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]-21,23-dihydroporphyrin-5-yl]naphthalen-2-yl]oxyacetate
SMILESCOC(=O)COc1ccc2ccccc2c1-c1c2nc(c(-c3ccccc3N)c3ccc([nH]3)c(-c3c(OCC(=O)OC)ccc4ccccc34)c3nc(c(-c4ccccc4N)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C58H44N6O6/c1-67-51(65)31-69-49-29-19-33-11-3-5-13-35(33)55(49)57-45-25-21-41(61-45)53(37-15-7-9-17-39(37)59)43-23-27-47(63-43)58(56-36-14-6-4-12-34(36)20-30-50(56)70-32-52(66)68-2)48-28-24-44(64-48)54(42-22-26-46(57)62-42)38-16-8-10-18-40(38)60/h3-30,61,64H,31-32,59-60H2,1-2H3/b53-41-,53-43-,54-42-,54-44-,57-45+,57-46+,58-47+,58-48+
InChIKeyANRVTKZDXAOISM-UQWVXHCOSA-N
XLogP11.90
TPSA180.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.03
LogP ≤ 511.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[1-[10,20-bis(2-aminophenyl)-15-[2-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]-21,23-dihydroporphyrin-5-yl]naphthalen-2-yl]oxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[10,20-bis(2-aminophenyl)-15-[2-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]-21,23-dihydroporphyrin-5-yl]naphthalen-2-yl]oxyacetate?
The IUPAC name of methyl 2-[1-[10,20-bis(2-aminophenyl)-15-[2-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]-21,23-dihydroporphyrin-5-yl]naphthalen-2-yl]oxyacetate (CID 136805862) is methyl 2-[1-[10,20-bis(2-aminophenyl)-15-[2-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]-21,23-dihydroporphyrin-5-yl]naphthalen-2-yl]oxyacetate.
What is the SMILES notation for methyl 2-[1-[10,20-bis(2-aminophenyl)-15-[2-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]-21,23-dihydroporphyrin-5-yl]naphthalen-2-yl]oxyacetate?
The canonical SMILES for methyl 2-[1-[10,20-bis(2-aminophenyl)-15-[2-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]-21,23-dihydroporphyrin-5-yl]naphthalen-2-yl]oxyacetate is COC(=O)COc1ccc2ccccc2c1-c1c2nc(c(-c3ccccc3N)c3ccc([nH]3)c(-c3c(OCC(=O)OC)ccc4ccccc34)c3nc(c(-c4ccccc4N)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of methyl 2-[1-[10,20-bis(2-aminophenyl)-15-[2-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]-21,23-dihydroporphyrin-5-yl]naphthalen-2-yl]oxyacetate?
The InChIKey is ANRVTKZDXAOISM-UQWVXHCOSA-N. The full InChI is InChI=1S/C58H44N6O6/c1-67-51(65)31-69-49-29-19-33-11-3-5-13-35(33)55(49)57-45-25-21-41(61-45)53(37-15-7-9-17-39(37)59)43-23-27-47(63-43)58(56-36-14-6-4-12-34(36)20-30-50(56)70-32-52(66)68-2)48-28-24-44(64-48)54(42-22-26-46(57)62-42)38-16-8-10-18-40(38)60/h3-30,61,64H,31-32,59-60H2,1-2H3/b53-41-,53-43-,54-42-,54-44-,57-45+,57-46+,58-47+,58-48+.
What are the key properties of methyl 2-[1-[10,20-bis(2-aminophenyl)-15-[2-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]-21,23-dihydroporphyrin-5-yl]naphthalen-2-yl]oxyacetate?
methyl 2-[1-[10,20-bis(2-aminophenyl)-15-[2-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]-21,23-dihydroporphyrin-5-yl]naphthalen-2-yl]oxyacetate has a molecular weight of 921.03 g/mol, XLogP of 11.90, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[10,20-bis(2-aminophenyl)-15-[2-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]-21,23-dihydroporphyrin-5-yl]naphthalen-2-yl]oxyacetate is sourced from PubChem (CID 136805862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).