4-O-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl) 1-O-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]methyl] butanedioate

C73H66N4O12 — CID 137267262

IUPAC4-O-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl) 1-O-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]methyl] butanedioate
SMILESO=C(CCC(=O)Oc1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2)OCc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C73H66N4O12/c78-68(34-35-69(79)89-55-24-33-66-67(48-55)87-47-43-83-39-38-81-41-45-85-65-19-11-10-18-64(65)84-44-40-80-36-37-82-42-46-86-66)88-49-50-20-22-54(23-21-50)73-62-31-29-60(76-62)71(52-14-6-2-7-15-52)58-27-25-56(74-58)70(51-12-4-1-5-13-51)57-26-28-59(75-57)72(53-16-8-3-9-17-53)61-30-32-63(73)77-61/h1-33,48,74,77H,34-47,49H2/b70-56-,70-57-,71-58-,71-60-,72-59-,72-61-,73-62-,73-63-
InChIKeyLEDBGIKZMPLBDH-KPYDZMMZSA-N
MW1191.35 g/mol
LogP14.05
Rot. Bonds10

About 4-O-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl) 1-O-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]methyl] butanedioate

4-O-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl) 1-O-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]methyl] butanedioate (PubChem CID 137267262) has the molecular formula C73H66N4O12 and a molecular weight of 1191.35 g/mol. Its IUPAC name is 4-O-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl) 1-O-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]methyl] butanedioate.

Molecular Properties

Compound Name4-O-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl) 1-O-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]methyl] butanedioate
PubChem CID137267262
Molecular FormulaC73H66N4O12
Molecular Weight1191.35 g/mol
Exact Mass1190.47
IUPAC Name4-O-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl) 1-O-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]methyl] butanedioate
SMILESO=C(CCC(=O)Oc1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2)OCc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C73H66N4O12/c78-68(34-35-69(79)89-55-24-33-66-67(48-55)87-47-43-83-39-38-81-41-45-85-65-19-11-10-18-64(65)84-44-40-80-36-37-82-42-46-86-66)88-49-50-20-22-54(23-21-50)73-62-31-29-60(76-62)71(52-14-6-2-7-15-52)58-27-25-56(74-58)70(51-12-4-1-5-13-51)57-26-28-59(75-57)72(53-16-8-3-9-17-53)61-30-32-63(73)77-61/h1-33,48,74,77H,34-47,49H2/b70-56-,70-57-,71-58-,71-60-,72-59-,72-61-,73-62-,73-63-
InChIKeyLEDBGIKZMPLBDH-KPYDZMMZSA-N
XLogP14.05
TPSA183.80 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.35
LogP ≤ 514.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-O-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl) 1-O-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]methyl] butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl) 1-O-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]methyl] butanedioate?
The IUPAC name of 4-O-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl) 1-O-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]methyl] butanedioate (CID 137267262) is 4-O-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl) 1-O-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]methyl] butanedioate.
What is the SMILES notation for 4-O-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl) 1-O-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]methyl] butanedioate?
The canonical SMILES for 4-O-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl) 1-O-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]methyl] butanedioate is O=C(CCC(=O)Oc1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2)OCc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-O-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl) 1-O-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]methyl] butanedioate?
The InChIKey is LEDBGIKZMPLBDH-KPYDZMMZSA-N. The full InChI is InChI=1S/C73H66N4O12/c78-68(34-35-69(79)89-55-24-33-66-67(48-55)87-47-43-83-39-38-81-41-45-85-65-19-11-10-18-64(65)84-44-40-80-36-37-82-42-46-86-66)88-49-50-20-22-54(23-21-50)73-62-31-29-60(76-62)71(52-14-6-2-7-15-52)58-27-25-56(74-58)70(51-12-4-1-5-13-51)57-26-28-59(75-57)72(53-16-8-3-9-17-53)61-30-32-63(73)77-61/h1-33,48,74,77H,34-47,49H2/b70-56-,70-57-,71-58-,71-60-,72-59-,72-61-,73-62-,73-63-.
What are the key properties of 4-O-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl) 1-O-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]methyl] butanedioate?
4-O-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl) 1-O-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]methyl] butanedioate has a molecular weight of 1191.35 g/mol, XLogP of 14.05, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl) 1-O-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]methyl] butanedioate is sourced from PubChem (CID 137267262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).