ethyl 4-[10,20-bis(4-ethoxycarbonylphenyl)-15-(2-pyridin-2-yl-4-pyridinyl)-21,23-dihydroporphyrin-5-yl]benzoate

C57H44N6O6 — CID 136864019

About ethyl 4-[10,20-bis(4-ethoxycarbonylphenyl)-15-(2-pyridin-2-yl-4-pyridinyl)-21,23-dihydroporphyrin-5-yl]benzoate

ethyl 4-[10,20-bis(4-ethoxycarbonylphenyl)-15-(2-pyridin-2-yl-4-pyridinyl)-21,23-dihydroporphyrin-5-yl]benzoate (PubChem CID 136864019) has the molecular formula C57H44N6O6 and a molecular weight of 909.01 g/mol. Its IUPAC name is ethyl 4-[10,20-bis(4-ethoxycarbonylphenyl)-15-(2-pyridin-2-yl-4-pyridinyl)-21,23-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[10,20-bis(4-ethoxycarbonylphenyl)-15-(2-pyridin-2-yl-4-pyridinyl)-21,23-dihydroporphyrin-5-yl]benzoate
• PubChem CID: 136864019
• Molecular Formula: C57H44N6O6
• Molecular Weight: 909.01 g/mol
• Exact Mass: 908.33
• IUPAC Name: ethyl 4-[10,20-bis(4-ethoxycarbonylphenyl)-15-(2-pyridin-2-yl-4-pyridinyl)-21,23-dihydroporphyrin-5-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OCC)cc4)c4ccc([nH]4)c(-c4ccnc(-c5ccccn5)c4)c4nc(c(-c5ccc(C(=O)OCC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C57H44N6O6/c1-4-67-55(64)37-16-10-34(11-17-37)51-42-22-24-44(60-42)52(35-12-18-38(19-13-35)56(65)68-5-2)46-26-28-48(62-46)54(40-30-32-59-50(33-40)41-9-7-8-31-58-41)49-29-27-47(63-49)53(45-25-23-43(51)61-45)36-14-20-39(21-15-36)57(66)69-6-3/h7-33,60,63H,4-6H2,1-3H3/b51-42-,51-43-,52-44-,52-46-,53-45-,53-47-,54-48-,54-49-
• InChIKey: KMHLRPKJRPQMIM-QZRQTBHASA-N
• XLogP: 12.31
• TPSA: 162.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.01
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[10,20-bis(4-ethoxycarbonylphenyl)-15-(2-pyridin-2-yl-4-pyridinyl)-21,23-dihydroporphyrin-5-yl]benzoate?

The IUPAC name of ethyl 4-[10,20-bis(4-ethoxycarbonylphenyl)-15-(2-pyridin-2-yl-4-pyridinyl)-21,23-dihydroporphyrin-5-yl]benzoate (CID 136864019) is ethyl 4-[10,20-bis(4-ethoxycarbonylphenyl)-15-(2-pyridin-2-yl-4-pyridinyl)-21,23-dihydroporphyrin-5-yl]benzoate.

What is the SMILES notation for ethyl 4-[10,20-bis(4-ethoxycarbonylphenyl)-15-(2-pyridin-2-yl-4-pyridinyl)-21,23-dihydroporphyrin-5-yl]benzoate?

The canonical SMILES for ethyl 4-[10,20-bis(4-ethoxycarbonylphenyl)-15-(2-pyridin-2-yl-4-pyridinyl)-21,23-dihydroporphyrin-5-yl]benzoate is CCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OCC)cc4)c4ccc([nH]4)c(-c4ccnc(-c5ccccn5)c4)c4nc(c(-c5ccc(C(=O)OCC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of ethyl 4-[10,20-bis(4-ethoxycarbonylphenyl)-15-(2-pyridin-2-yl-4-pyridinyl)-21,23-dihydroporphyrin-5-yl]benzoate?

The InChIKey is KMHLRPKJRPQMIM-QZRQTBHASA-N. The full InChI is InChI=1S/C57H44N6O6/c1-4-67-55(64)37-16-10-34(11-17-37)51-42-22-24-44(60-42)52(35-12-18-38(19-13-35)56(65)68-5-2)46-26-28-48(62-46)54(40-30-32-59-50(33-40)41-9-7-8-31-58-41)49-29-27-47(63-49)53(45-25-23-43(51)61-45)36-14-20-39(21-15-36)57(66)69-6-3/h7-33,60,63H,4-6H2,1-3H3/b51-42-,51-43-,52-44-,52-46-,53-45-,53-47-,54-48-,54-49-.

What are the key properties of ethyl 4-[10,20-bis(4-ethoxycarbonylphenyl)-15-(2-pyridin-2-yl-4-pyridinyl)-21,23-dihydroporphyrin-5-yl]benzoate?

ethyl 4-[10,20-bis(4-ethoxycarbonylphenyl)-15-(2-pyridin-2-yl-4-pyridinyl)-21,23-dihydroporphyrin-5-yl]benzoate has a molecular weight of 909.01 g/mol, XLogP of 12.31, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[10,20-bis(4-ethoxycarbonylphenyl)-15-(2-pyridin-2-yl-4-pyridinyl)-21,23-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 136864019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).