4-[20-bromo-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde

C36H27BrN4O — CID 135964269

About 4-[20-bromo-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde

4-[20-bromo-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde (PubChem CID 135964269) has the molecular formula C36H27BrN4O and a molecular weight of 611.54 g/mol. Its IUPAC name is 4-[20-bromo-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[20-bromo-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde
• PubChem CID: 135964269
• Molecular Formula: C36H27BrN4O
• Molecular Weight: 611.54 g/mol
• Exact Mass: 610.14
• IUPAC Name: 4-[20-bromo-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde
• SMILES: Cc1cc(C)c(-c2c3nc(c(Br)c4ccc([nH]4)c(-c4ccc(C=O)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c(C)c1
• InChI: InChI=1S/C36H27BrN4O/c1-20-16-21(2)33(22(3)17-20)35-29-11-9-26(39-29)18-25-8-10-27(38-25)34(24-6-4-23(19-42)5-7-24)28-12-14-31(40-28)36(37)32-15-13-30(35)41-32/h4-19,39-40H,1-3H3/b25-18-,26-18-,34-27-,34-28-,35-29+,35-30+,36-31+,36-32+
• InChIKey: OEBIKEXWOTVNHT-RHJRGFLMSA-N
• XLogP: 9.49
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.54
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[20-bromo-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde?

The IUPAC name of 4-[20-bromo-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde (CID 135964269) is 4-[20-bromo-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde.

What is the SMILES notation for 4-[20-bromo-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde?

The canonical SMILES for 4-[20-bromo-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde is Cc1cc(C)c(-c2c3nc(c(Br)c4ccc([nH]4)c(-c4ccc(C=O)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c(C)c1.

What is the InChIKey of 4-[20-bromo-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde?

The InChIKey is OEBIKEXWOTVNHT-RHJRGFLMSA-N. The full InChI is InChI=1S/C36H27BrN4O/c1-20-16-21(2)33(22(3)17-20)35-29-11-9-26(39-29)18-25-8-10-27(38-25)34(24-6-4-23(19-42)5-7-24)28-12-14-31(40-28)36(37)32-15-13-30(35)41-32/h4-19,39-40H,1-3H3/b25-18-,26-18-,34-27-,34-28-,35-29+,35-30+,36-31+,36-32+.

What are the key properties of 4-[20-bromo-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde?

4-[20-bromo-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde has a molecular weight of 611.54 g/mol, XLogP of 9.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[20-bromo-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde is sourced from PubChem (CID 135964269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).