[(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl] 4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate

C94H106N6O6 — CID 139212431

About [(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl] 4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate

[(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl] 4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate (PubChem CID 139212431) has the molecular formula C94H106N6O6 and a molecular weight of 1415.92 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl] 4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl] 4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate
• PubChem CID: 139212431
• Molecular Formula: C94H106N6O6
• Molecular Weight: 1415.92 g/mol
• Exact Mass: 1414.82
• IUPAC Name: [(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl] 4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate
• SMILES: CCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(OCCCCCCCC)cc4)c4nc(c(-c5ccc(NC(=O)[C@H](C)OC(=O)c6ccc(N7C[C@@H]8[C@H](C7)[C@@H](/C=C/c7ccccc7)C[C@H]8C)cc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C94H106N6O6/c1-6-9-12-15-18-24-59-103-76-45-35-69(36-46-76)90-83-53-51-81(96-83)89(68-31-41-74(42-32-68)95-93(101)66(5)106-94(102)72-33-43-75(44-34-72)100-63-79-65(4)62-73(80(79)64-100)30-29-67-27-22-21-23-28-67)82-52-54-84(97-82)91(70-37-47-77(48-38-70)104-60-25-19-16-13-10-7-2)86-56-58-88(99-86)92(87-57-55-85(90)98-87)71-39-49-78(50-40-71)105-61-26-20-17-14-11-8-3/h21-23,27-58,65-66,73,79-80,96,99H,6-20,24-26,59-64H2,1-5H3,(H,95,101)/b30-29+,89-81-,89-82-,90-83-,90-85-,91-84-,91-86-,92-87-,92-88-/t65-,66+,73+,79+,80-/m1/s1
• InChIKey: DWEWDLBMKMGOCU-FRUXSLJGSA-N
• XLogP: 24.15
• TPSA: 143.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1415.92
LogP ≤ 5	24.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl] 4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate?

The IUPAC name of [(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl] 4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate (CID 139212431) is [(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl] 4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate.

What is the SMILES notation for [(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl] 4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate?

The canonical SMILES for [(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl] 4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate is CCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(OCCCCCCCC)cc4)c4nc(c(-c5ccc(NC(=O)[C@H](C)OC(=O)c6ccc(N7C[C@@H]8[C@H](C7)[C@@H](/C=C/c7ccccc7)C[C@H]8C)cc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of [(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl] 4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate?

The InChIKey is DWEWDLBMKMGOCU-FRUXSLJGSA-N. The full InChI is InChI=1S/C94H106N6O6/c1-6-9-12-15-18-24-59-103-76-45-35-69(36-46-76)90-83-53-51-81(96-83)89(68-31-41-74(42-32-68)95-93(101)66(5)106-94(102)72-33-43-75(44-34-72)100-63-79-65(4)62-73(80(79)64-100)30-29-67-27-22-21-23-28-67)82-52-54-84(97-82)91(70-37-47-77(48-38-70)104-60-25-19-16-13-10-7-2)86-56-58-88(99-86)92(87-57-55-85(90)98-87)71-39-49-78(50-40-71)105-61-26-20-17-14-11-8-3/h21-23,27-58,65-66,73,79-80,96,99H,6-20,24-26,59-64H2,1-5H3,(H,95,101)/b30-29+,89-81-,89-82-,90-83-,90-85-,91-84-,91-86-,92-87-,92-88-/t65-,66+,73+,79+,80-/m1/s1.

What are the key properties of [(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl] 4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate?

[(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl] 4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate has a molecular weight of 1415.92 g/mol, XLogP of 24.15, 35 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl] 4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 139212431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).