methyl 4-[10,20-dibromo-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate

C34H21Br2N5O4 — CID 135445297

About methyl 4-[10,20-dibromo-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate

methyl 4-[10,20-dibromo-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate (PubChem CID 135445297) has the molecular formula C34H21Br2N5O4 and a molecular weight of 723.38 g/mol. Its IUPAC name is methyl 4-[10,20-dibromo-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[10,20-dibromo-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
• PubChem CID: 135445297
• Molecular Formula: C34H21Br2N5O4
• Molecular Weight: 723.38 g/mol
• Exact Mass: 721.00
• IUPAC Name: methyl 4-[10,20-dibromo-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2c3nc(c(Br)c4ccc([nH]4)c(-c4ccc([N+](=O)[O-])cc4)c4nc(c(Br)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C34H21Br2N5O4/c1-45-34(42)20-4-2-18(3-5-20)30-22-10-14-26(37-22)32(35)28-16-12-24(39-28)31(19-6-8-21(9-7-19)41(43)44)25-13-17-29(40-25)33(36)27-15-11-23(30)38-27/h2-17,37,40H,1H3/b30-22-,30-23-,31-24-,31-25-,32-26+,32-28+,33-27+,33-29+
• InChIKey: LZGYCIFXXOIHOU-XOLXSKNWSA-N
• XLogP: 9.21
• TPSA: 126.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.38
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[10,20-dibromo-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate?

The IUPAC name of methyl 4-[10,20-dibromo-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate (CID 135445297) is methyl 4-[10,20-dibromo-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate.

What is the SMILES notation for methyl 4-[10,20-dibromo-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate?

The canonical SMILES for methyl 4-[10,20-dibromo-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate is COC(=O)c1ccc(-c2c3nc(c(Br)c4ccc([nH]4)c(-c4ccc([N+](=O)[O-])cc4)c4nc(c(Br)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of methyl 4-[10,20-dibromo-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate?

The InChIKey is LZGYCIFXXOIHOU-XOLXSKNWSA-N. The full InChI is InChI=1S/C34H21Br2N5O4/c1-45-34(42)20-4-2-18(3-5-20)30-22-10-14-26(37-22)32(35)28-16-12-24(39-28)31(19-6-8-21(9-7-19)41(43)44)25-13-17-29(40-25)33(36)27-15-11-23(30)38-27/h2-17,37,40H,1H3/b30-22-,30-23-,31-24-,31-25-,32-26+,32-28+,33-27+,33-29+.

What are the key properties of methyl 4-[10,20-dibromo-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate?

methyl 4-[10,20-dibromo-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate has a molecular weight of 723.38 g/mol, XLogP of 9.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[10,20-dibromo-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 135445297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).