2-[3-[4-[15-[4-(3-aminopropoxy)phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione

C56H44N8O4 — CID 136642417

IUPAC2-[3-[4-[15-[4-(3-aminopropoxy)phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione
SMILESNCCCOc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccc(OCCCN5C(=O)c6ccccc6C5=O)cc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C56H44N8O4/c57-27-3-33-67-39-11-7-35(8-12-39)51-43-15-19-47(60-43)53(37-23-28-58-29-24-37)49-21-17-45(62-49)52(46-18-22-50(63-46)54(38-25-30-59-31-26-38)48-20-16-44(51)61-48)36-9-13-40(14-10-36)68-34-4-32-64-55(65)41-5-1-2-6-42(41)56(64)66/h1-2,5-26,28-31,60,63H,3-4,27,32-34,57H2/b51-43-,51-44-,52-45-,52-46-,53-47-,53-49-,54-48-,54-50-
InChIKeyQCJVDTBCQPRMJF-QRBRRFLASA-N
MW893.02 g/mol
LogP10.91
Rot. Bonds13

About 2-[3-[4-[15-[4-(3-aminopropoxy)phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione

2-[3-[4-[15-[4-(3-aminopropoxy)phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione (PubChem CID 136642417) has the molecular formula C56H44N8O4 and a molecular weight of 893.02 g/mol. Its IUPAC name is 2-[3-[4-[15-[4-(3-aminopropoxy)phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-[15-[4-(3-aminopropoxy)phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione
PubChem CID136642417
Molecular FormulaC56H44N8O4
Molecular Weight893.02 g/mol
Exact Mass892.35
IUPAC Name2-[3-[4-[15-[4-(3-aminopropoxy)phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione
SMILESNCCCOc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccc(OCCCN5C(=O)c6ccccc6C5=O)cc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C56H44N8O4/c57-27-3-33-67-39-11-7-35(8-12-39)51-43-15-19-47(60-43)53(37-23-28-58-29-24-37)49-21-17-45(62-49)52(46-18-22-50(63-46)54(38-25-30-59-31-26-38)48-20-16-44(51)61-48)36-9-13-40(14-10-36)68-34-4-32-64-55(65)41-5-1-2-6-42(41)56(64)66/h1-2,5-26,28-31,60,63H,3-4,27,32-34,57H2/b51-43-,51-44-,52-45-,52-46-,53-47-,53-49-,54-48-,54-50-
InChIKeyQCJVDTBCQPRMJF-QRBRRFLASA-N
XLogP10.91
TPSA165.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.02
LogP ≤ 510.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[15-[4-(3-aminopropoxy)phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-[15-[4-(3-aminopropoxy)phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione (CID 136642417) is 2-[3-[4-[15-[4-(3-aminopropoxy)phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-[15-[4-(3-aminopropoxy)phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-[15-[4-(3-aminopropoxy)phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione is NCCCOc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccc(OCCCN5C(=O)c6ccccc6C5=O)cc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 2-[3-[4-[15-[4-(3-aminopropoxy)phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione?
The InChIKey is QCJVDTBCQPRMJF-QRBRRFLASA-N. The full InChI is InChI=1S/C56H44N8O4/c57-27-3-33-67-39-11-7-35(8-12-39)51-43-15-19-47(60-43)53(37-23-28-58-29-24-37)49-21-17-45(62-49)52(46-18-22-50(63-46)54(38-25-30-59-31-26-38)48-20-16-44(51)61-48)36-9-13-40(14-10-36)68-34-4-32-64-55(65)41-5-1-2-6-42(41)56(64)66/h1-2,5-26,28-31,60,63H,3-4,27,32-34,57H2/b51-43-,51-44-,52-45-,52-46-,53-47-,53-49-,54-48-,54-50-.
What are the key properties of 2-[3-[4-[15-[4-(3-aminopropoxy)phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione?
2-[3-[4-[15-[4-(3-aminopropoxy)phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione has a molecular weight of 893.02 g/mol, XLogP of 10.91, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[15-[4-(3-aminopropoxy)phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione is sourced from PubChem (CID 136642417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).