4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid

C82H90N4O22 — CID 118724829

IUPAC4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESCC(C)(C)OC(=O)COc1cc(OCC(=O)OC(C)(C)C)c(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4c(OCC(=O)OC(C)(C)C)cc(OCC(=O)OC(C)(C)C)cc4OCC(=O)OC(C)(C)C)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)c(OCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C82H90N4O22/c1-77(2,3)103-63(87)39-97-49-35-59(99-41-65(89)105-79(7,8)9)73(60(36-49)100-42-66(90)106-80(10,11)12)71-55-31-27-51(83-55)69(45-19-23-47(24-20-45)75(93)94)53-29-33-57(85-53)72(58-34-30-54(86-58)70(52-28-32-56(71)84-52)46-21-25-48(26-22-46)76(95)96)74-61(101-43-67(91)107-81(13,14)15)37-50(98-40-64(88)104-78(4,5)6)38-62(74)102-44-68(92)108-82(16,17)18/h19-38,83,86H,39-44H2,1-18H3,(H,93,94)(H,95,96)/b69-51-,69-53-,70-52-,70-54-,71-55+,71-56+,72-57+,72-58+
InChIKeyXASURTIXPQEGKA-OSLQESLTSA-N
MW1483.63 g/mol
LogP15.04
Rot. Bonds24

About 4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid

4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 118724829) has the molecular formula C82H90N4O22 and a molecular weight of 1483.63 g/mol. Its IUPAC name is 4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
PubChem CID118724829
Molecular FormulaC82H90N4O22
Molecular Weight1483.63 g/mol
Exact Mass1482.60
IUPAC Name4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESCC(C)(C)OC(=O)COc1cc(OCC(=O)OC(C)(C)C)c(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4c(OCC(=O)OC(C)(C)C)cc(OCC(=O)OC(C)(C)C)cc4OCC(=O)OC(C)(C)C)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)c(OCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C82H90N4O22/c1-77(2,3)103-63(87)39-97-49-35-59(99-41-65(89)105-79(7,8)9)73(60(36-49)100-42-66(90)106-80(10,11)12)71-55-31-27-51(83-55)69(45-19-23-47(24-20-45)75(93)94)53-29-33-57(85-53)72(58-34-30-54(86-58)70(52-28-32-56(71)84-52)46-21-25-48(26-22-46)76(95)96)74-61(101-43-67(91)107-81(13,14)15)37-50(98-40-64(88)104-78(4,5)6)38-62(74)102-44-68(92)108-82(16,17)18/h19-38,83,86H,39-44H2,1-18H3,(H,93,94)(H,95,96)/b69-51-,69-53-,70-52-,70-54-,71-55+,71-56+,72-57+,72-58+
InChIKeyXASURTIXPQEGKA-OSLQESLTSA-N
XLogP15.04
TPSA345.14 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001483.63
LogP ≤ 515.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 118724829) is 4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid is CC(C)(C)OC(=O)COc1cc(OCC(=O)OC(C)(C)C)c(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4c(OCC(=O)OC(C)(C)C)cc(OCC(=O)OC(C)(C)C)cc4OCC(=O)OC(C)(C)C)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)c(OCC(=O)OC(C)(C)C)c1.
What is the InChIKey of 4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?
The InChIKey is XASURTIXPQEGKA-OSLQESLTSA-N. The full InChI is InChI=1S/C82H90N4O22/c1-77(2,3)103-63(87)39-97-49-35-59(99-41-65(89)105-79(7,8)9)73(60(36-49)100-42-66(90)106-80(10,11)12)71-55-31-27-51(83-55)69(45-19-23-47(24-20-45)75(93)94)53-29-33-57(85-53)72(58-34-30-54(86-58)70(52-28-32-56(71)84-52)46-21-25-48(26-22-46)76(95)96)74-61(101-43-67(91)107-81(13,14)15)37-50(98-40-64(88)104-78(4,5)6)38-62(74)102-44-68(92)108-82(16,17)18/h19-38,83,86H,39-44H2,1-18H3,(H,93,94)(H,95,96)/b69-51-,69-53-,70-52-,70-54-,71-55+,71-56+,72-57+,72-58+.
What are the key properties of 4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?
4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 1483.63 g/mol, XLogP of 15.04, 24 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 118724829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).