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

C48H35N5O6 — CID 135536094

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

methyl 4-[10,20-bis(4-methoxyphenyl)-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate (PubChem CID 135536094) has the molecular formula C48H35N5O6 and a molecular weight of 777.84 g/mol. Its IUPAC name is methyl 4-[10,20-bis(4-methoxyphenyl)-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[10,20-bis(4-methoxyphenyl)-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
• PubChem CID: 135536094
• Molecular Formula: C48H35N5O6
• Molecular Weight: 777.84 g/mol
• Exact Mass: 777.26
• IUPAC Name: methyl 4-[10,20-bis(4-methoxyphenyl)-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4ccc([N+](=O)[O-])cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C48H35N5O6/c1-57-34-16-10-30(11-17-34)46-40-24-20-36(49-40)44(28-4-6-32(7-5-28)48(54)59-3)37-21-25-41(50-37)47(31-12-18-35(58-2)19-13-31)43-27-23-39(52-43)45(38-22-26-42(46)51-38)29-8-14-33(15-9-29)53(55)56/h4-27,49,52H,1-3H3/b44-36-,44-37-,45-38-,45-39-,46-40-,46-42-,47-41-,47-43-
• InChIKey: JZWYMUPWBSYHGD-GUTUUKJPSA-N
• XLogP: 11.04
• TPSA: 145.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.84
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-bis(4-methoxyphenyl)-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate?

The IUPAC name of methyl 4-[10,20-bis(4-methoxyphenyl)-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate (CID 135536094) is methyl 4-[10,20-bis(4-methoxyphenyl)-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate.

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

The canonical SMILES for methyl 4-[10,20-bis(4-methoxyphenyl)-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate is COC(=O)c1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4ccc([N+](=O)[O-])cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

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

The InChIKey is JZWYMUPWBSYHGD-GUTUUKJPSA-N. The full InChI is InChI=1S/C48H35N5O6/c1-57-34-16-10-30(11-17-34)46-40-24-20-36(49-40)44(28-4-6-32(7-5-28)48(54)59-3)37-21-25-41(50-37)47(31-12-18-35(58-2)19-13-31)43-27-23-39(52-43)45(38-22-26-42(46)51-38)29-8-14-33(15-9-29)53(55)56/h4-27,49,52H,1-3H3/b44-36-,44-37-,45-38-,45-39-,46-40-,46-42-,47-41-,47-43-.

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

methyl 4-[10,20-bis(4-methoxyphenyl)-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate has a molecular weight of 777.84 g/mol, XLogP of 11.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[10,20-bis(4-methoxyphenyl)-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 135536094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).