4-[15-(2,4,6-trimethylphenyl)porphyrin-5-yl]benzaldehyde

C36H26N4O — CID 87435958

IUPAC4-[15-(2,4,6-trimethylphenyl)porphyrin-5-yl]benzaldehyde
SMILESCc1cc(C)c(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3ccc(C=O)cc3)=C3/C=CC(=N3)/C=C3/C=CC2=N3)c(C)c1
InChIInChI=1S/C36H26N4O/c1-21-16-22(2)34(23(3)17-21)36-32-14-10-28(39-32)18-26-8-12-30(37-26)35(25-6-4-24(20-41)5-7-25)31-13-9-27(38-31)19-29-11-15-33(36)40-29/h4-20H,1-3H3/b26-18-,27-19-,28-18-,29-19-,35-30-,35-31-,36-32+,36-33+
InChIKeyJPJIFKYRGIZVHB-CZRTWYRXSA-N
MW530.63 g/mol
LogP7.37
Rot. Bonds3

About 4-[15-(2,4,6-trimethylphenyl)porphyrin-5-yl]benzaldehyde

4-[15-(2,4,6-trimethylphenyl)porphyrin-5-yl]benzaldehyde (PubChem CID 87435958) has the molecular formula C36H26N4O and a molecular weight of 530.63 g/mol. Its IUPAC name is 4-[15-(2,4,6-trimethylphenyl)porphyrin-5-yl]benzaldehyde.

Molecular Properties

Compound Name4-[15-(2,4,6-trimethylphenyl)porphyrin-5-yl]benzaldehyde
PubChem CID87435958
Molecular FormulaC36H26N4O
Molecular Weight530.63 g/mol
Exact Mass530.21
IUPAC Name4-[15-(2,4,6-trimethylphenyl)porphyrin-5-yl]benzaldehyde
SMILESCc1cc(C)c(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3ccc(C=O)cc3)=C3/C=CC(=N3)/C=C3/C=CC2=N3)c(C)c1
InChIInChI=1S/C36H26N4O/c1-21-16-22(2)34(23(3)17-21)36-32-14-10-28(39-32)18-26-8-12-30(37-26)35(25-6-4-24(20-41)5-7-25)31-13-9-27(38-31)19-29-11-15-33(36)40-29/h4-20H,1-3H3/b26-18-,27-19-,28-18-,29-19-,35-30-,35-31-,36-32+,36-33+
InChIKeyJPJIFKYRGIZVHB-CZRTWYRXSA-N
XLogP7.37
TPSA66.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[15-(2,4,6-trimethylphenyl)porphyrin-5-yl]benzaldehyde?
The IUPAC name of 4-[15-(2,4,6-trimethylphenyl)porphyrin-5-yl]benzaldehyde (CID 87435958) is 4-[15-(2,4,6-trimethylphenyl)porphyrin-5-yl]benzaldehyde.
What is the SMILES notation for 4-[15-(2,4,6-trimethylphenyl)porphyrin-5-yl]benzaldehyde?
The canonical SMILES for 4-[15-(2,4,6-trimethylphenyl)porphyrin-5-yl]benzaldehyde is Cc1cc(C)c(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3ccc(C=O)cc3)=C3/C=CC(=N3)/C=C3/C=CC2=N3)c(C)c1.
What is the InChIKey of 4-[15-(2,4,6-trimethylphenyl)porphyrin-5-yl]benzaldehyde?
The InChIKey is JPJIFKYRGIZVHB-CZRTWYRXSA-N. The full InChI is InChI=1S/C36H26N4O/c1-21-16-22(2)34(23(3)17-21)36-32-14-10-28(39-32)18-26-8-12-30(37-26)35(25-6-4-24(20-41)5-7-25)31-13-9-27(38-31)19-29-11-15-33(36)40-29/h4-20H,1-3H3/b26-18-,27-19-,28-18-,29-19-,35-30-,35-31-,36-32+,36-33+.
What are the key properties of 4-[15-(2,4,6-trimethylphenyl)porphyrin-5-yl]benzaldehyde?
4-[15-(2,4,6-trimethylphenyl)porphyrin-5-yl]benzaldehyde has a molecular weight of 530.63 g/mol, XLogP of 7.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15-(2,4,6-trimethylphenyl)porphyrin-5-yl]benzaldehyde is sourced from PubChem (CID 87435958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).