[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl] propanoate

C44H31N7O2 — CID 135514702

IUPAC[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl] propanoate
SMILESCCC(=O)Oc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C44H31N7O2/c1-2-40(52)53-31-5-3-27(4-6-31)41-32-7-9-34(48-32)42(28-15-21-45-22-16-28)36-11-13-38(50-36)44(30-19-25-47-26-20-30)39-14-12-37(51-39)43(29-17-23-46-24-18-29)35-10-8-33(41)49-35/h3-26,48,51H,2H2,1H3/b41-32-,41-33-,42-34-,42-36-,43-35-,43-37-,44-38-,44-39-
InChIKeyLQTWPMQMDYWDOA-HPTRPRHPSA-N
MW689.78 g/mol
LogP9.82
Rot. Bonds6

About [4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl] propanoate

[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl] propanoate (PubChem CID 135514702) has the molecular formula C44H31N7O2 and a molecular weight of 689.78 g/mol. Its IUPAC name is [4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl] propanoate.

Molecular Properties

Compound Name[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl] propanoate
PubChem CID135514702
Molecular FormulaC44H31N7O2
Molecular Weight689.78 g/mol
Exact Mass689.25
IUPAC Name[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl] propanoate
SMILESCCC(=O)Oc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C44H31N7O2/c1-2-40(52)53-31-5-3-27(4-6-31)41-32-7-9-34(48-32)42(28-15-21-45-22-16-28)36-11-13-38(50-36)44(30-19-25-47-26-20-30)39-14-12-37(51-39)43(29-17-23-46-24-18-29)35-10-8-33(41)49-35/h3-26,48,51H,2H2,1H3/b41-32-,41-33-,42-34-,42-36-,43-35-,43-37-,44-38-,44-39-
InChIKeyLQTWPMQMDYWDOA-HPTRPRHPSA-N
XLogP9.82
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.78
LogP ≤ 59.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl] propanoate?
The IUPAC name of [4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl] propanoate (CID 135514702) is [4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl] propanoate.
What is the SMILES notation for [4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl] propanoate?
The canonical SMILES for [4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl] propanoate is CCC(=O)Oc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of [4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl] propanoate?
The InChIKey is LQTWPMQMDYWDOA-HPTRPRHPSA-N. The full InChI is InChI=1S/C44H31N7O2/c1-2-40(52)53-31-5-3-27(4-6-31)41-32-7-9-34(48-32)42(28-15-21-45-22-16-28)36-11-13-38(50-36)44(30-19-25-47-26-20-30)39-14-12-37(51-39)43(29-17-23-46-24-18-29)35-10-8-33(41)49-35/h3-26,48,51H,2H2,1H3/b41-32-,41-33-,42-34-,42-36-,43-35-,43-37-,44-38-,44-39-.
What are the key properties of [4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl] propanoate?
[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl] propanoate has a molecular weight of 689.78 g/mol, XLogP of 9.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl] propanoate is sourced from PubChem (CID 135514702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).