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

C68H74N4O17 — CID 135474596

IUPAC2-[4-[10,15,20-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid
SMILESCOCCOCCOCCOc1ccc(-c2c3nc(c(-c4ccc(OCCOCCOCCOC)cc4)c4ccc([nH]4)c(-c4ccc(OC(C(=O)O)C(=O)O)cc4)c4nc(c(-c5ccc(OCCOCCOCCOC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C68H74N4O17/c1-77-28-31-80-34-37-83-40-43-86-50-12-4-46(5-13-50)62-54-20-22-56(69-54)63(47-6-14-51(15-7-47)87-44-41-84-38-35-81-32-29-78-2)58-24-26-60(71-58)65(49-10-18-53(19-11-49)89-66(67(73)74)68(75)76)61-27-25-59(72-61)64(57-23-21-55(62)70-57)48-8-16-52(17-9-48)88-45-42-85-39-36-82-33-30-79-3/h4-27,66,69,72H,28-45H2,1-3H3,(H,73,74)(H,75,76)/b62-54-,62-55-,63-56-,63-58-,64-57-,64-59-,65-60-,65-61-
InChIKeyAHEVQIYYYLCKBF-UUERFBDCSA-N
MW1219.35 g/mol
LogP10.42
Rot. Bonds38

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

2-[4-[10,15,20-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid (PubChem CID 135474596) has the molecular formula C68H74N4O17 and a molecular weight of 1219.35 g/mol. Its IUPAC name is 2-[4-[10,15,20-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid.

Molecular Properties

Compound Name2-[4-[10,15,20-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid
PubChem CID135474596
Molecular FormulaC68H74N4O17
Molecular Weight1219.35 g/mol
Exact Mass1218.50
IUPAC Name2-[4-[10,15,20-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid
SMILESCOCCOCCOCCOc1ccc(-c2c3nc(c(-c4ccc(OCCOCCOCCOC)cc4)c4ccc([nH]4)c(-c4ccc(OC(C(=O)O)C(=O)O)cc4)c4nc(c(-c5ccc(OCCOCCOCCOC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C68H74N4O17/c1-77-28-31-80-34-37-83-40-43-86-50-12-4-46(5-13-50)62-54-20-22-56(69-54)63(47-6-14-51(15-7-47)87-44-41-84-38-35-81-32-29-78-2)58-24-26-60(71-58)65(49-10-18-53(19-11-49)89-66(67(73)74)68(75)76)61-27-25-59(72-61)64(57-23-21-55(62)70-57)48-8-16-52(17-9-48)88-45-42-85-39-36-82-33-30-79-3/h4-27,66,69,72H,28-45H2,1-3H3,(H,73,74)(H,75,76)/b62-54-,62-55-,63-56-,63-58-,64-57-,64-59-,65-60-,65-61-
InChIKeyAHEVQIYYYLCKBF-UUERFBDCSA-N
XLogP10.42
TPSA251.95 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds38
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001219.35
LogP ≤ 510.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid?
The IUPAC name of 2-[4-[10,15,20-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid (CID 135474596) is 2-[4-[10,15,20-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]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-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid?
The canonical SMILES for 2-[4-[10,15,20-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid is COCCOCCOCCOc1ccc(-c2c3nc(c(-c4ccc(OCCOCCOCCOC)cc4)c4ccc([nH]4)c(-c4ccc(OC(C(=O)O)C(=O)O)cc4)c4nc(c(-c5ccc(OCCOCCOCCOC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 2-[4-[10,15,20-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid?
The InChIKey is AHEVQIYYYLCKBF-UUERFBDCSA-N. The full InChI is InChI=1S/C68H74N4O17/c1-77-28-31-80-34-37-83-40-43-86-50-12-4-46(5-13-50)62-54-20-22-56(69-54)63(47-6-14-51(15-7-47)87-44-41-84-38-35-81-32-29-78-2)58-24-26-60(71-58)65(49-10-18-53(19-11-49)89-66(67(73)74)68(75)76)61-27-25-59(72-61)64(57-23-21-55(62)70-57)48-8-16-52(17-9-48)88-45-42-85-39-36-82-33-30-79-3/h4-27,66,69,72H,28-45H2,1-3H3,(H,73,74)(H,75,76)/b62-54-,62-55-,63-56-,63-58-,64-57-,64-59-,65-60-,65-61-.
What are the key properties of 2-[4-[10,15,20-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid?
2-[4-[10,15,20-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid has a molecular weight of 1219.35 g/mol, XLogP of 10.42, 38 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10,15,20-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid is sourced from PubChem (CID 135474596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).