4-[10,15,20-tris(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde

C48H30N4O4 — CID 135496651

IUPAC4-[10,15,20-tris(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde
SMILESO=Cc1ccc(-c2c3nc(c(-c4ccc(C=O)cc4)c4ccc([nH]4)c(-c4ccc(C=O)cc4)c4nc(c(-c5ccc(C=O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C48H30N4O4/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/h1-28,49,52H/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-
InChIKeyLKNZAROPNWYSST-PJEPRTEXSA-N
MW726.79 g/mol
LogP10.57
Rot. Bonds8

About 4-[10,15,20-tris(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde

4-[10,15,20-tris(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde (PubChem CID 135496651) has the molecular formula C48H30N4O4 and a molecular weight of 726.79 g/mol. Its IUPAC name is 4-[10,15,20-tris(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde.

Molecular Properties

Compound Name4-[10,15,20-tris(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde
PubChem CID135496651
Molecular FormulaC48H30N4O4
Molecular Weight726.79 g/mol
Exact Mass726.23
IUPAC Name4-[10,15,20-tris(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde
SMILESO=Cc1ccc(-c2c3nc(c(-c4ccc(C=O)cc4)c4ccc([nH]4)c(-c4ccc(C=O)cc4)c4nc(c(-c5ccc(C=O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C48H30N4O4/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/h1-28,49,52H/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-
InChIKeyLKNZAROPNWYSST-PJEPRTEXSA-N
XLogP10.57
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.79
LogP ≤ 510.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-21,23-dihydroporphyrin-5-yl]benzaldehyde?
The IUPAC name of 4-[10,15,20-tris(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde (CID 135496651) is 4-[10,15,20-tris(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde.
What is the SMILES notation for 4-[10,15,20-tris(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde?
The canonical SMILES for 4-[10,15,20-tris(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde is O=Cc1ccc(-c2c3nc(c(-c4ccc(C=O)cc4)c4ccc([nH]4)c(-c4ccc(C=O)cc4)c4nc(c(-c5ccc(C=O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[10,15,20-tris(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde?
The InChIKey is LKNZAROPNWYSST-PJEPRTEXSA-N. The full InChI is InChI=1S/C48H30N4O4/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/h1-28,49,52H/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)-21,23-dihydroporphyrin-5-yl]benzaldehyde?
4-[10,15,20-tris(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde has a molecular weight of 726.79 g/mol, XLogP of 10.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15,20-tris(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde is sourced from PubChem (CID 135496651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).