[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl] propanoate

C44H33N7O2 — CID 91562695

IUPAC[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccncc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C44H33N7O2/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
InChIKeyNQHXPKPLLVVQFX-UHFFFAOYSA-N
MW691.80 g/mol
LogP4.80
Rot. Bonds6

About [4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl] propanoate

[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl] propanoate (PubChem CID 91562695) has the molecular formula C44H33N7O2 and a molecular weight of 691.80 g/mol. Its IUPAC name is [4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl] propanoate.

Molecular Properties

Compound Name[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl] propanoate
PubChem CID91562695
Molecular FormulaC44H33N7O2
Molecular Weight691.80 g/mol
Exact Mass691.27
IUPAC Name[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccncc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C44H33N7O2/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
InChIKeyNQHXPKPLLVVQFX-UHFFFAOYSA-N
XLogP4.80
TPSA128.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.80
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl] propanoate?
The IUPAC name of [4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl] propanoate (CID 91562695) is [4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl] propanoate.
What is the SMILES notation for [4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl] propanoate?
The canonical SMILES for [4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl] propanoate is CCC(=O)Oc1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccncc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1.
What is the InChIKey of [4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl] propanoate?
The InChIKey is NQHXPKPLLVVQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N7O2/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.
What are the key properties of [4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl] propanoate?
[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl] propanoate has a molecular weight of 691.80 g/mol, XLogP of 4.80, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl] propanoate is sourced from PubChem (CID 91562695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).