prop-2-enyl 4-[10,15,20-tris(4-prop-2-enoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate

C60H46N4O8 — CID 136682974

About prop-2-enyl 4-[10,15,20-tris(4-prop-2-enoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate

prop-2-enyl 4-[10,15,20-tris(4-prop-2-enoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate (PubChem CID 136682974) has the molecular formula C60H46N4O8 and a molecular weight of 951.05 g/mol. Its IUPAC name is prop-2-enyl 4-[10,15,20-tris(4-prop-2-enoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

• Compound Name: prop-2-enyl 4-[10,15,20-tris(4-prop-2-enoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
• PubChem CID: 136682974
• Molecular Formula: C60H46N4O8
• Molecular Weight: 951.05 g/mol
• Exact Mass: 950.33
• IUPAC Name: prop-2-enyl 4-[10,15,20-tris(4-prop-2-enoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
• SMILES: C=CCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OCC=C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)OCC=C)cc4)c4nc(c(-c5ccc(C(=O)OCC=C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C60H46N4O8/c1-5-33-69-57(65)41-17-9-37(10-18-41)53-45-25-27-47(61-45)54(38-11-19-42(20-12-38)58(66)70-34-6-2)49-29-31-51(63-49)56(40-15-23-44(24-16-40)60(68)72-36-8-4)52-32-30-50(64-52)55(48-28-26-46(53)62-48)39-13-21-43(22-14-39)59(67)71-35-7-3/h5-32,61,64H,1-4,33-36H2/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-
• InChIKey: VKTYEVZXNLBWLJ-YFLSTINXSA-N
• XLogP: 12.69
• TPSA: 162.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.05
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[10,15,20-tris(4-prop-2-enoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?

The IUPAC name of prop-2-enyl 4-[10,15,20-tris(4-prop-2-enoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate (CID 136682974) is prop-2-enyl 4-[10,15,20-tris(4-prop-2-enoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate.

What is the SMILES notation for prop-2-enyl 4-[10,15,20-tris(4-prop-2-enoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?

The canonical SMILES for prop-2-enyl 4-[10,15,20-tris(4-prop-2-enoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate is C=CCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OCC=C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)OCC=C)cc4)c4nc(c(-c5ccc(C(=O)OCC=C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of prop-2-enyl 4-[10,15,20-tris(4-prop-2-enoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?

The InChIKey is VKTYEVZXNLBWLJ-YFLSTINXSA-N. The full InChI is InChI=1S/C60H46N4O8/c1-5-33-69-57(65)41-17-9-37(10-18-41)53-45-25-27-47(61-45)54(38-11-19-42(20-12-38)58(66)70-34-6-2)49-29-31-51(63-49)56(40-15-23-44(24-16-40)60(68)72-36-8-4)52-32-30-50(64-52)55(48-28-26-46(53)62-48)39-13-21-43(22-14-39)59(67)71-35-7-3/h5-32,61,64H,1-4,33-36H2/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-.

What are the key properties of prop-2-enyl 4-[10,15,20-tris(4-prop-2-enoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?

prop-2-enyl 4-[10,15,20-tris(4-prop-2-enoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate has a molecular weight of 951.05 g/mol, XLogP of 12.69, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 4-[10,15,20-tris(4-prop-2-enoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 136682974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).