[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-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

C91H101N5O5 — CID 139212425

IUPAC[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-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([nH]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[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C91H101N5O5/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/h20-22,26-57,64,71,77-78,92,95H,5-19,23-25,58-63H2,1-4H3/b29-28+,87-79-,87-80-,88-81-,88-83-,89-82-,89-84-,90-85-,90-86-/t64-,71+,77+,78-/m1/s1
InChIKeyQGWDLFVDTBBDRQ-MVVURFSNSA-N
MW1344.84 g/mol
LogP24.18
Rot. Bonds33

About [4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-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

[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-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 139212425) has the molecular formula C91H101N5O5 and a molecular weight of 1344.84 g/mol. Its IUPAC name is [4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-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 Name[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-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 CID139212425
Molecular FormulaC91H101N5O5
Molecular Weight1344.84 g/mol
Exact Mass1343.78
IUPAC Name[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-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([nH]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[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C91H101N5O5/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/h20-22,26-57,64,71,77-78,92,95H,5-19,23-25,58-63H2,1-4H3/b29-28+,87-79-,87-80-,88-81-,88-83-,89-82-,89-84-,90-85-,90-86-/t64-,71+,77+,78-/m1/s1
InChIKeyQGWDLFVDTBBDRQ-MVVURFSNSA-N
XLogP24.18
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001344.84
LogP ≤ 524.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-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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Related Compounds

[6-(Diethylamino)-9-[2-[3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium iodide
CID 46225652
5,5',5'',5'''-[Porphyrin-5,10,15,20-tetrayltetrakis(benzene-4,1-diyloxymethanediyl)]tetrabenzene-1,3-dicarboxylate
CID 49777584
5,10,15,20-Tetrakis(4-methoxyphenyl)-21,22-dihydroporphyrin-2-carbaldehyde
CID 10033368
Tetrakis[4-(benzoyloxy)phenyl]porphyrin
CID 100941712
5-(4-Carboxyphenyl)10,15,20-tris(4-phenoxyphenyl)-porphyrin
CID 102526302
2-Formyl-5,10,15,20-tetrakis(p-methoxyphenyl)-porphyrin
CID 136195856
[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] 4-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 136819986
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
4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide
CID 139212427
4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide
CID 139212429
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
[(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

Frequently Asked Questions

What is the IUPAC name of [4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-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 [4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-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 139212425) is [4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-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 [4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-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 [4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-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([nH]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[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of [4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-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 QGWDLFVDTBBDRQ-MVVURFSNSA-N. The full InChI is InChI=1S/C91H101N5O5/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/h20-22,26-57,64,71,77-78,92,95H,5-19,23-25,58-63H2,1-4H3/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 [4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-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?
[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-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 1344.84 g/mol, XLogP of 24.18, 33 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-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 139212425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).