4-[3-(4-formylphenyl)-5,15-diphenylporphyrin-2-yl]benzaldehyde

C46H28N4O2 — CID 174830558

IUPAC4-[3-(4-formylphenyl)-5,15-diphenylporphyrin-2-yl]benzaldehyde
SMILESO=Cc1ccc(C2=C(c3ccc(C=O)cc3)/C3=C/C4=N/C(=C(/c5ccccc5)C5=N/C(=C\C6=N/C(=C(/c7ccccc7)C2=N3)C=C6)C=C5)C=C4)cc1
InChIInChI=1S/C46H28N4O2/c51-27-29-11-15-33(16-12-29)43-41-26-37-21-23-39(49-37)42(31-7-3-1-4-8-31)38-22-19-35(47-38)25-36-20-24-40(48-36)44(32-9-5-2-6-10-32)46(50-41)45(43)34-17-13-30(28-52)14-18-34/h1-28H/b35-25-,36-25-,37-26-,41-26-,42-38-,42-39-,44-40-,46-44-
InChIKeyOTAHNDRCLVFIBH-SHPHPMIQSA-N
MW668.76 g/mol
LogP9.31
Rot. Bonds6

About 4-[3-(4-formylphenyl)-5,15-diphenylporphyrin-2-yl]benzaldehyde

4-[3-(4-formylphenyl)-5,15-diphenylporphyrin-2-yl]benzaldehyde (PubChem CID 174830558) has the molecular formula C46H28N4O2 and a molecular weight of 668.76 g/mol. Its IUPAC name is 4-[3-(4-formylphenyl)-5,15-diphenylporphyrin-2-yl]benzaldehyde.

Molecular Properties

Compound Name4-[3-(4-formylphenyl)-5,15-diphenylporphyrin-2-yl]benzaldehyde
PubChem CID174830558
Molecular FormulaC46H28N4O2
Molecular Weight668.76 g/mol
Exact Mass668.22
IUPAC Name4-[3-(4-formylphenyl)-5,15-diphenylporphyrin-2-yl]benzaldehyde
SMILESO=Cc1ccc(C2=C(c3ccc(C=O)cc3)/C3=C/C4=N/C(=C(/c5ccccc5)C5=N/C(=C\C6=N/C(=C(/c7ccccc7)C2=N3)C=C6)C=C5)C=C4)cc1
InChIInChI=1S/C46H28N4O2/c51-27-29-11-15-33(16-12-29)43-41-26-37-21-23-39(49-37)42(31-7-3-1-4-8-31)38-22-19-35(47-38)25-36-20-24-40(48-36)44(32-9-5-2-6-10-32)46(50-41)45(43)34-17-13-30(28-52)14-18-34/h1-28H/b35-25-,36-25-,37-26-,41-26-,42-38-,42-39-,44-40-,46-44-
InChIKeyOTAHNDRCLVFIBH-SHPHPMIQSA-N
XLogP9.31
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.76
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-formylphenyl)-5,15-diphenylporphyrin-2-yl]benzaldehyde?
The IUPAC name of 4-[3-(4-formylphenyl)-5,15-diphenylporphyrin-2-yl]benzaldehyde (CID 174830558) is 4-[3-(4-formylphenyl)-5,15-diphenylporphyrin-2-yl]benzaldehyde.
What is the SMILES notation for 4-[3-(4-formylphenyl)-5,15-diphenylporphyrin-2-yl]benzaldehyde?
The canonical SMILES for 4-[3-(4-formylphenyl)-5,15-diphenylporphyrin-2-yl]benzaldehyde is O=Cc1ccc(C2=C(c3ccc(C=O)cc3)/C3=C/C4=N/C(=C(/c5ccccc5)C5=N/C(=C\C6=N/C(=C(/c7ccccc7)C2=N3)C=C6)C=C5)C=C4)cc1.
What is the InChIKey of 4-[3-(4-formylphenyl)-5,15-diphenylporphyrin-2-yl]benzaldehyde?
The InChIKey is OTAHNDRCLVFIBH-SHPHPMIQSA-N. The full InChI is InChI=1S/C46H28N4O2/c51-27-29-11-15-33(16-12-29)43-41-26-37-21-23-39(49-37)42(31-7-3-1-4-8-31)38-22-19-35(47-38)25-36-20-24-40(48-36)44(32-9-5-2-6-10-32)46(50-41)45(43)34-17-13-30(28-52)14-18-34/h1-28H/b35-25-,36-25-,37-26-,41-26-,42-38-,42-39-,44-40-,46-44-.
What are the key properties of 4-[3-(4-formylphenyl)-5,15-diphenylporphyrin-2-yl]benzaldehyde?
4-[3-(4-formylphenyl)-5,15-diphenylporphyrin-2-yl]benzaldehyde has a molecular weight of 668.76 g/mol, XLogP of 9.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-formylphenyl)-5,15-diphenylporphyrin-2-yl]benzaldehyde is sourced from PubChem (CID 174830558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).