2-[4-[10,15,20-tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid

C62H62N4O14 — CID 135404205

IUPAC2-[4-[10,15,20-tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid
SMILESCOCCOCCOc1ccc(-c2c3nc(c(-c4ccc(OCCOCCOC)cc4)c4ccc([nH]4)c(-c4ccc(OC(C(=O)O)C(=O)O)cc4)c4nc(c(-c5ccc(OCCOCCOC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C62H62N4O14/c1-71-28-31-74-34-37-77-44-12-4-40(5-13-44)56-48-20-22-50(63-48)57(41-6-14-45(15-7-41)78-38-35-75-32-29-72-2)52-24-26-54(65-52)59(43-10-18-47(19-11-43)80-60(61(67)68)62(69)70)55-27-25-53(66-55)58(51-23-21-49(56)64-51)42-8-16-46(17-9-42)79-39-36-76-33-30-73-3/h4-27,60,63,66H,28-39H2,1-3H3,(H,67,68)(H,69,70)/b56-48-,56-49-,57-50-,57-52-,58-51-,58-53-,59-54-,59-55-
InChIKeyXLCGVTAJLJIUDV-PLRCTEELSA-N
MW1087.19 g/mol
LogP10.37
Rot. Bonds29

About 2-[4-[10,15,20-tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid

2-[4-[10,15,20-tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid (PubChem CID 135404205) has the molecular formula C62H62N4O14 and a molecular weight of 1087.19 g/mol. Its IUPAC name is 2-[4-[10,15,20-tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid.

Molecular Properties

Compound Name2-[4-[10,15,20-tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid
PubChem CID135404205
Molecular FormulaC62H62N4O14
Molecular Weight1087.19 g/mol
Exact Mass1086.43
IUPAC Name2-[4-[10,15,20-tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid
SMILESCOCCOCCOc1ccc(-c2c3nc(c(-c4ccc(OCCOCCOC)cc4)c4ccc([nH]4)c(-c4ccc(OC(C(=O)O)C(=O)O)cc4)c4nc(c(-c5ccc(OCCOCCOC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C62H62N4O14/c1-71-28-31-74-34-37-77-44-12-4-40(5-13-44)56-48-20-22-50(63-48)57(41-6-14-45(15-7-41)78-38-35-75-32-29-72-2)52-24-26-54(65-52)59(43-10-18-47(19-11-43)80-60(61(67)68)62(69)70)55-27-25-53(66-55)58(51-23-21-49(56)64-51)42-8-16-46(17-9-42)79-39-36-76-33-30-73-3/h4-27,60,63,66H,28-39H2,1-3H3,(H,67,68)(H,69,70)/b56-48-,56-49-,57-50-,57-52-,58-51-,58-53-,59-54-,59-55-
InChIKeyXLCGVTAJLJIUDV-PLRCTEELSA-N
XLogP10.37
TPSA224.26 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.19
LogP ≤ 510.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[10,15,20-tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid?
The IUPAC name of 2-[4-[10,15,20-tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid (CID 135404205) is 2-[4-[10,15,20-tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid.
What is the SMILES notation for 2-[4-[10,15,20-tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid?
The canonical SMILES for 2-[4-[10,15,20-tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid is COCCOCCOc1ccc(-c2c3nc(c(-c4ccc(OCCOCCOC)cc4)c4ccc([nH]4)c(-c4ccc(OC(C(=O)O)C(=O)O)cc4)c4nc(c(-c5ccc(OCCOCCOC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 2-[4-[10,15,20-tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid?
The InChIKey is XLCGVTAJLJIUDV-PLRCTEELSA-N. The full InChI is InChI=1S/C62H62N4O14/c1-71-28-31-74-34-37-77-44-12-4-40(5-13-44)56-48-20-22-50(63-48)57(41-6-14-45(15-7-41)78-38-35-75-32-29-72-2)52-24-26-54(65-52)59(43-10-18-47(19-11-43)80-60(61(67)68)62(69)70)55-27-25-53(66-55)58(51-23-21-49(56)64-51)42-8-16-46(17-9-42)79-39-36-76-33-30-73-3/h4-27,60,63,66H,28-39H2,1-3H3,(H,67,68)(H,69,70)/b56-48-,56-49-,57-50-,57-52-,58-51-,58-53-,59-54-,59-55-.
What are the key properties of 2-[4-[10,15,20-tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid?
2-[4-[10,15,20-tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid has a molecular weight of 1087.19 g/mol, XLogP of 10.37, 29 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10,15,20-tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid is sourced from PubChem (CID 135404205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).