4-[10,15,20-tris(4-formylphenyl)porphyrin-5-yl]benzaldehyde

C48H28N4O4 — CID 89396057

IUPAC4-[10,15,20-tris(4-formylphenyl)porphyrin-5-yl]benzaldehyde
SMILESO=Cc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C=O)cc3)=C3/C=CC(=N3)/C(c3ccc(C=O)cc3)=C3/C=CC(=N3)/C(c3ccc(C=O)cc3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C48H28N4O4/c53-25-29-1-9-33(10-2-29)45-37-17-19-39(49-37)46(34-11-3-30(26-54)4-12-34)41-21-23-43(51-41)48(36-15-7-32(28-56)8-16-36)44-24-22-42(52-44)47(40-20-18-38(45)50-40)35-13-5-31(27-55)6-14-35/h1-28H/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-
InChIKeyNGERLCQIZCRTOT-PJEPRTEXSA-N
MW724.78 g/mol
LogP8.94
Rot. Bonds8

About 4-[10,15,20-tris(4-formylphenyl)porphyrin-5-yl]benzaldehyde

4-[10,15,20-tris(4-formylphenyl)porphyrin-5-yl]benzaldehyde (PubChem CID 89396057) has the molecular formula C48H28N4O4 and a molecular weight of 724.78 g/mol. Its IUPAC name is 4-[10,15,20-tris(4-formylphenyl)porphyrin-5-yl]benzaldehyde.

Molecular Properties

Compound Name4-[10,15,20-tris(4-formylphenyl)porphyrin-5-yl]benzaldehyde
PubChem CID89396057
Molecular FormulaC48H28N4O4
Molecular Weight724.78 g/mol
Exact Mass724.21
IUPAC Name4-[10,15,20-tris(4-formylphenyl)porphyrin-5-yl]benzaldehyde
SMILESO=Cc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C=O)cc3)=C3/C=CC(=N3)/C(c3ccc(C=O)cc3)=C3/C=CC(=N3)/C(c3ccc(C=O)cc3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C48H28N4O4/c53-25-29-1-9-33(10-2-29)45-37-17-19-39(49-37)46(34-11-3-30(26-54)4-12-34)41-21-23-43(51-41)48(36-15-7-32(28-56)8-16-36)44-24-22-42(52-44)47(40-20-18-38(45)50-40)35-13-5-31(27-55)6-14-35/h1-28H/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-
InChIKeyNGERLCQIZCRTOT-PJEPRTEXSA-N
XLogP8.94
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.78
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[10,15,20-tris(4-formylphenyl)porphyrin-5-yl]benzaldehyde?
The IUPAC name of 4-[10,15,20-tris(4-formylphenyl)porphyrin-5-yl]benzaldehyde (CID 89396057) is 4-[10,15,20-tris(4-formylphenyl)porphyrin-5-yl]benzaldehyde.
What is the SMILES notation for 4-[10,15,20-tris(4-formylphenyl)porphyrin-5-yl]benzaldehyde?
The canonical SMILES for 4-[10,15,20-tris(4-formylphenyl)porphyrin-5-yl]benzaldehyde is O=Cc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C=O)cc3)=C3/C=CC(=N3)/C(c3ccc(C=O)cc3)=C3/C=CC(=N3)/C(c3ccc(C=O)cc3)=C3/C=CC2=N3)cc1.
What is the InChIKey of 4-[10,15,20-tris(4-formylphenyl)porphyrin-5-yl]benzaldehyde?
The InChIKey is NGERLCQIZCRTOT-PJEPRTEXSA-N. The full InChI is InChI=1S/C48H28N4O4/c53-25-29-1-9-33(10-2-29)45-37-17-19-39(49-37)46(34-11-3-30(26-54)4-12-34)41-21-23-43(51-41)48(36-15-7-32(28-56)8-16-36)44-24-22-42(52-44)47(40-20-18-38(45)50-40)35-13-5-31(27-55)6-14-35/h1-28H/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-.
What are the key properties of 4-[10,15,20-tris(4-formylphenyl)porphyrin-5-yl]benzaldehyde?
4-[10,15,20-tris(4-formylphenyl)porphyrin-5-yl]benzaldehyde has a molecular weight of 724.78 g/mol, XLogP of 8.94, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15,20-tris(4-formylphenyl)porphyrin-5-yl]benzaldehyde is sourced from PubChem (CID 89396057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).