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

C43H31N7O2 — CID 57231638

IUPAC[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccncc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C43H31N7O2/c1-26(51)52-31-4-2-27(3-5-31)40-32-6-8-34(47-32)41(28-14-20-44-21-15-28)36-10-12-38(49-36)43(30-18-24-46-25-19-30)39-13-11-37(50-39)42(29-16-22-45-23-17-29)35-9-7-33(40)48-35/h2-25,47-50H,1H3
InChIKeyLHIBXUWWBJICNM-UHFFFAOYSA-N
MW677.77 g/mol
LogP4.41
Rot. Bonds5

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

[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl] acetate (PubChem CID 57231638) has the molecular formula C43H31N7O2 and a molecular weight of 677.77 g/mol. Its IUPAC name is [4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl] acetate
PubChem CID57231638
Molecular FormulaC43H31N7O2
Molecular Weight677.77 g/mol
Exact Mass677.25
IUPAC Name[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccncc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C43H31N7O2/c1-26(51)52-31-4-2-27(3-5-31)40-32-6-8-34(47-32)41(28-14-20-44-21-15-28)36-10-12-38(49-36)43(30-18-24-46-25-19-30)39-13-11-37(50-39)42(29-16-22-45-23-17-29)35-9-7-33(40)48-35/h2-25,47-50H,1H3
InChIKeyLHIBXUWWBJICNM-UHFFFAOYSA-N
XLogP4.41
TPSA128.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.77
LogP ≤ 54.41
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] acetate?
The IUPAC name of [4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl] acetate (CID 57231638) is [4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl] acetate.
What is the SMILES notation for [4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl] acetate?
The canonical SMILES for [4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl] acetate is CC(=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] acetate?
The InChIKey is LHIBXUWWBJICNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N7O2/c1-26(51)52-31-4-2-27(3-5-31)40-32-6-8-34(47-32)41(28-14-20-44-21-15-28)36-10-12-38(49-36)43(30-18-24-46-25-19-30)39-13-11-37(50-39)42(29-16-22-45-23-17-29)35-9-7-33(40)48-35/h2-25,47-50H,1H3.
What are the key properties of [4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl] acetate?
[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl] acetate has a molecular weight of 677.77 g/mol, XLogP of 4.41, 5 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] acetate is sourced from PubChem (CID 57231638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).