2-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]isoindole-1,3-dione

C52H38N8O3 — CID 91151743

IUPAC2-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCOc1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccncc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C52H38N8O3/c61-51-37-4-1-2-5-38(37)52(62)60(51)30-3-31-63-36-8-6-32(7-9-36)47-39-10-12-41(56-39)48(33-18-24-53-25-19-33)43-14-16-45(58-43)50(35-22-28-55-29-23-35)46-17-15-44(59-46)49(34-20-26-54-27-21-34)42-13-11-40(47)57-42/h1-2,4-29,56-59H,3,30-31H2
InChIKeyNXUBFVVCAMBSHS-UHFFFAOYSA-N
MW822.93 g/mol
LogP5.55
Rot. Bonds9

About 2-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]isoindole-1,3-dione

2-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]isoindole-1,3-dione (PubChem CID 91151743) has the molecular formula C52H38N8O3 and a molecular weight of 822.93 g/mol. Its IUPAC name is 2-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]isoindole-1,3-dione
PubChem CID91151743
Molecular FormulaC52H38N8O3
Molecular Weight822.93 g/mol
Exact Mass822.31
IUPAC Name2-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCOc1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccncc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C52H38N8O3/c61-51-37-4-1-2-5-38(37)52(62)60(51)30-3-31-63-36-8-6-32(7-9-36)47-39-10-12-41(56-39)48(33-18-24-53-25-19-33)43-14-16-45(58-43)50(35-22-28-55-29-23-35)46-17-15-44(59-46)49(34-20-26-54-27-21-34)42-13-11-40(47)57-42/h1-2,4-29,56-59H,3,30-31H2
InChIKeyNXUBFVVCAMBSHS-UHFFFAOYSA-N
XLogP5.55
TPSA148.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.93
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]isoindole-1,3-dione (CID 91151743) is 2-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCOc1ccc(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 2-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]isoindole-1,3-dione?
The InChIKey is NXUBFVVCAMBSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N8O3/c61-51-37-4-1-2-5-38(37)52(62)60(51)30-3-31-63-36-8-6-32(7-9-36)47-39-10-12-41(56-39)48(33-18-24-53-25-19-33)43-14-16-45(58-43)50(35-22-28-55-29-23-35)46-17-15-44(59-46)49(34-20-26-54-27-21-34)42-13-11-40(47)57-42/h1-2,4-29,56-59H,3,30-31H2.
What are the key properties of 2-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]isoindole-1,3-dione?
2-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]isoindole-1,3-dione has a molecular weight of 822.93 g/mol, XLogP of 5.55, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]isoindole-1,3-dione is sourced from PubChem (CID 91151743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).