zinc [4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl] 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

C91H99N5O5Zn — CID 139212424

IUPACzinc [4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl] 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(OC(=O)c5ccc(N6C[C@@H]7[C@H](C6)[C@@H](/C=C/c6ccccc6)C[C@H]7C)cc5)cc4)c4nc(c(-c5ccc(OCCCCCCCC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C91H99N5O5.Zn/c1-5-8-11-14-17-23-58-98-73-42-32-66(33-43-73)87-79-50-52-81(92-79)88(67-34-44-74(45-35-67)99-59-24-18-15-12-9-6-2)83-54-56-85(94-83)90(86-57-55-84(95-86)89(82-53-51-80(87)93-82)68-36-46-75(47-37-68)100-60-25-19-16-13-10-7-3)69-38-48-76(49-39-69)101-91(97)70-30-40-72(41-31-70)96-62-77-64(4)61-71(78(77)63-96)29-28-65-26-21-20-22-27-65;/h20-22,26-57,64,71,77-78H,5-19,23-25,58-63H2,1-4H3;/q-2;+2/b29-28+,87-79-,87-80-,88-81-,88-83-,89-82-,89-84-,90-85-,90-86-;/t64-,71+,77+,78-;/m1./s1
InChIKeyKVRIDSSVFDBZCZ-RHIJZRCMSA-N
MW1408.21 g/mol
LogP23.44
Rot. Bonds33

About zinc [4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl] 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 [4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl] 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 139212424) has the molecular formula C91H99N5O5Zn and a molecular weight of 1408.21 g/mol. Its IUPAC name is zinc [4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl] 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 [4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl] 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 CID139212424
Molecular FormulaC91H99N5O5Zn
Molecular Weight1408.21 g/mol
Exact Mass1405.69
IUPAC Namezinc [4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl] 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(OC(=O)c5ccc(N6C[C@@H]7[C@H](C6)[C@@H](/C=C/c6ccccc6)C[C@H]7C)cc5)cc4)c4nc(c(-c5ccc(OCCCCCCCC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C91H99N5O5.Zn/c1-5-8-11-14-17-23-58-98-73-42-32-66(33-43-73)87-79-50-52-81(92-79)88(67-34-44-74(45-35-67)99-59-24-18-15-12-9-6-2)83-54-56-85(94-83)90(86-57-55-84(95-86)89(82-53-51-80(87)93-82)68-36-46-75(47-37-68)100-60-25-19-16-13-10-7-3)69-38-48-76(49-39-69)101-91(97)70-30-40-72(41-31-70)96-62-77-64(4)61-71(78(77)63-96)29-28-65-26-21-20-22-27-65;/h20-22,26-57,64,71,77-78H,5-19,23-25,58-63H2,1-4H3;/q-2;+2/b29-28+,87-79-,87-80-,88-81-,88-83-,89-82-,89-84-,90-85-,90-86-;/t64-,71+,77+,78-;/m1./s1
InChIKeyKVRIDSSVFDBZCZ-RHIJZRCMSA-N
XLogP23.44
TPSA111.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001408.21
LogP ≤ 523.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze zinc [4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl] 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 [4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl] 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 [4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl] 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 139212424) is zinc [4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl] 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 [4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl] 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 [4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl] 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(OC(=O)c5ccc(N6C[C@@H]7[C@H](C6)[C@@H](/C=C/c6ccccc6)C[C@H]7C)cc5)cc4)c4nc(c(-c5ccc(OCCCCCCCC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2].
What is the InChIKey of zinc [4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl] 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 KVRIDSSVFDBZCZ-RHIJZRCMSA-N. The full InChI is InChI=1S/C91H99N5O5.Zn/c1-5-8-11-14-17-23-58-98-73-42-32-66(33-43-73)87-79-50-52-81(92-79)88(67-34-44-74(45-35-67)99-59-24-18-15-12-9-6-2)83-54-56-85(94-83)90(86-57-55-84(95-86)89(82-53-51-80(87)93-82)68-36-46-75(47-37-68)100-60-25-19-16-13-10-7-3)69-38-48-76(49-39-69)101-91(97)70-30-40-72(41-31-70)96-62-77-64(4)61-71(78(77)63-96)29-28-65-26-21-20-22-27-65;/h20-22,26-57,64,71,77-78H,5-19,23-25,58-63H2,1-4H3;/q-2;+2/b29-28+,87-79-,87-80-,88-81-,88-83-,89-82-,89-84-,90-85-,90-86-;/t64-,71+,77+,78-;/m1./s1.
What are the key properties of zinc [4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl] 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 [4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl] 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 1408.21 g/mol, XLogP of 23.44, 33 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc [4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl] 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 139212424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).