zinc [(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-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

C94H104N6O6Zn — CID 139212430

IUPACzinc [(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-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
SMILESCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCC)cc4)c4ccc([n-]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[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C94H105N6O6.Zn/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;/h21-23,27-58,65-66,73,79-80H,6-20,24-26,59-64H2,1-5H3,(H2-,95,96,97,98,99,101);/q-1;+2/p-1/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
InChIKeyMHGTZQRQRXZRKW-SNWKGBBXSA-M
MW1479.29 g/mol
LogP23.40
Rot. Bonds35

About zinc [(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-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

zinc [(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-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 139212430) has the molecular formula C94H104N6O6Zn and a molecular weight of 1479.29 g/mol. Its IUPAC name is zinc [(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-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 Namezinc [(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-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 CID139212430
Molecular FormulaC94H104N6O6Zn
Molecular Weight1479.29 g/mol
Exact Mass1476.73
IUPAC Namezinc [(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-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
SMILESCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCC)cc4)c4ccc([n-]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[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C94H105N6O6.Zn/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;/h21-23,27-58,65-66,73,79-80H,6-20,24-26,59-64H2,1-5H3,(H2-,95,96,97,98,99,101);/q-1;+2/p-1/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
InChIKeyMHGTZQRQRXZRKW-SNWKGBBXSA-M
XLogP23.40
TPSA140.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds35
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001479.29
LogP ≤ 523.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze zinc [(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of zinc [(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-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 zinc [(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-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 139212430) is zinc [(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-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 zinc [(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-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 zinc [(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-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([n-]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[n-]5)C=C4)C=C3)cc1.[Zn+2].
What is the InChIKey of zinc [(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-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 MHGTZQRQRXZRKW-SNWKGBBXSA-M. The full InChI is InChI=1S/C94H105N6O6.Zn/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;/h21-23,27-58,65-66,73,79-80H,6-20,24-26,59-64H2,1-5H3,(H2-,95,96,97,98,99,101);/q-1;+2/p-1/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 zinc [(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-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?
zinc [(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-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 1479.29 g/mol, XLogP of 23.40, 35 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for zinc [(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-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 139212430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).