3-pyridin-3-ylpropyl 3-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)propanoate

C55H43N5O2 — CID 135422805

IUPAC3-pyridin-3-ylpropyl 3-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)propanoate
SMILESO=C(CCc1cc2[nH]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c2-c2ccccc2)C=C3)C=C1)OCCCc1cccnc1
InChIInChI=1S/C55H43N5O2/c61-50(62-34-14-16-37-15-13-33-56-36-37)32-25-42-35-49-53(40-21-9-3-10-22-40)47-29-28-45(58-47)51(38-17-5-1-6-18-38)43-26-27-44(57-43)52(39-19-7-2-8-20-39)46-30-31-48(59-46)54(55(42)60-49)41-23-11-4-12-24-41/h1-13,15,17-24,26-31,33,35-36,57,60H,14,16,25,32,34H2/b51-43-,51-45-,52-44-,52-46-,53-47-,53-49-,54-48-,55-54-
InChIKeySSZSDRLYZZQWRR-DIUPPIDXSA-N
MW805.98 g/mol
LogP12.83
Rot. Bonds11

About 3-pyridin-3-ylpropyl 3-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)propanoate

3-pyridin-3-ylpropyl 3-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)propanoate (PubChem CID 135422805) has the molecular formula C55H43N5O2 and a molecular weight of 805.98 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl 3-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)propanoate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl 3-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)propanoate
PubChem CID135422805
Molecular FormulaC55H43N5O2
Molecular Weight805.98 g/mol
Exact Mass805.34
IUPAC Name3-pyridin-3-ylpropyl 3-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)propanoate
SMILESO=C(CCc1cc2[nH]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c2-c2ccccc2)C=C3)C=C1)OCCCc1cccnc1
InChIInChI=1S/C55H43N5O2/c61-50(62-34-14-16-37-15-13-33-56-36-37)32-25-42-35-49-53(40-21-9-3-10-22-40)47-29-28-45(58-47)51(38-17-5-1-6-18-38)43-26-27-44(57-43)52(39-19-7-2-8-20-39)46-30-31-48(59-46)54(55(42)60-49)41-23-11-4-12-24-41/h1-13,15,17-24,26-31,33,35-36,57,60H,14,16,25,32,34H2/b51-43-,51-45-,52-44-,52-46-,53-47-,53-49-,54-48-,55-54-
InChIKeySSZSDRLYZZQWRR-DIUPPIDXSA-N
XLogP12.83
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.98
LogP ≤ 512.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl 3-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)propanoate?
The IUPAC name of 3-pyridin-3-ylpropyl 3-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)propanoate (CID 135422805) is 3-pyridin-3-ylpropyl 3-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)propanoate.
What is the SMILES notation for 3-pyridin-3-ylpropyl 3-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)propanoate?
The canonical SMILES for 3-pyridin-3-ylpropyl 3-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)propanoate is O=C(CCc1cc2[nH]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c2-c2ccccc2)C=C3)C=C1)OCCCc1cccnc1.
What is the InChIKey of 3-pyridin-3-ylpropyl 3-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)propanoate?
The InChIKey is SSZSDRLYZZQWRR-DIUPPIDXSA-N. The full InChI is InChI=1S/C55H43N5O2/c61-50(62-34-14-16-37-15-13-33-56-36-37)32-25-42-35-49-53(40-21-9-3-10-22-40)47-29-28-45(58-47)51(38-17-5-1-6-18-38)43-26-27-44(57-43)52(39-19-7-2-8-20-39)46-30-31-48(59-46)54(55(42)60-49)41-23-11-4-12-24-41/h1-13,15,17-24,26-31,33,35-36,57,60H,14,16,25,32,34H2/b51-43-,51-45-,52-44-,52-46-,53-47-,53-49-,54-48-,55-54-.
What are the key properties of 3-pyridin-3-ylpropyl 3-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)propanoate?
3-pyridin-3-ylpropyl 3-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)propanoate has a molecular weight of 805.98 g/mol, XLogP of 12.83, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl 3-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)propanoate is sourced from PubChem (CID 135422805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).