[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

C84H93N5O5 — CID 136819986

IUPAC[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
SMILESCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(OC(=O)c5ccc(N6C[C@@H]7[C@H](C6)[C@@H]6C=C[C@H]7C6)cc5)cc4)c4nc(c(-c5ccc(OCCCCCCCC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C84H93N5O5/c1-4-7-10-13-16-19-52-91-66-36-26-58(27-37-66)80-72-44-46-74(85-72)81(59-28-38-67(39-29-59)92-53-20-17-14-11-8-5-2)76-48-50-78(87-76)83(61-32-42-69(43-33-61)94-84(90)62-24-34-65(35-25-62)89-56-70-63-22-23-64(55-63)71(70)57-89)79-51-49-77(88-79)82(75-47-45-73(80)86-75)60-30-40-68(41-31-60)93-54-21-18-15-12-9-6-3/h22-51,63-64,70-71,85,88H,4-21,52-57H2,1-3H3/b80-72-,80-73-,81-74-,81-76-,82-75-,82-77-,83-78-,83-79-/t63-,64+,70-,71+
InChIKeyIGFCPLGNNPQKEC-SGTKKYHZSA-N
MW1252.70 g/mol
LogP22.02
Rot. Bonds31

About [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

[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 (PubChem CID 136819986) has the molecular formula C84H93N5O5 and a molecular weight of 1252.70 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID136819986
Molecular FormulaC84H93N5O5
Molecular Weight1252.70 g/mol
Exact Mass1251.72
IUPAC Name[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
SMILESCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(OC(=O)c5ccc(N6C[C@@H]7[C@H](C6)[C@@H]6C=C[C@H]7C6)cc5)cc4)c4nc(c(-c5ccc(OCCCCCCCC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C84H93N5O5/c1-4-7-10-13-16-19-52-91-66-36-26-58(27-37-66)80-72-44-46-74(85-72)81(59-28-38-67(39-29-59)92-53-20-17-14-11-8-5-2)76-48-50-78(87-76)83(61-32-42-69(43-33-61)94-84(90)62-24-34-65(35-25-62)89-56-70-63-22-23-64(55-63)71(70)57-89)79-51-49-77(88-79)82(75-47-45-73(80)86-75)60-30-40-68(41-31-60)93-54-21-18-15-12-9-6-3/h22-51,63-64,70-71,85,88H,4-21,52-57H2,1-3H3/b80-72-,80-73-,81-74-,81-76-,82-75-,82-77-,83-78-,83-79-/t63-,64+,70-,71+
InChIKeyIGFCPLGNNPQKEC-SGTKKYHZSA-N
XLogP22.02
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001252.70
LogP ≤ 522.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-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
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-[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
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-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(OC(=O)c5ccc(N6C[C@@H]7[C@H](C6)[C@@H]6C=C[C@H]7C6)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-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The InChIKey is IGFCPLGNNPQKEC-SGTKKYHZSA-N. The full InChI is InChI=1S/C84H93N5O5/c1-4-7-10-13-16-19-52-91-66-36-26-58(27-37-66)80-72-44-46-74(85-72)81(59-28-38-67(39-29-59)92-53-20-17-14-11-8-5-2)76-48-50-78(87-76)83(61-32-42-69(43-33-61)94-84(90)62-24-34-65(35-25-62)89-56-70-63-22-23-64(55-63)71(70)57-89)79-51-49-77(88-79)82(75-47-45-73(80)86-75)60-30-40-68(41-31-60)93-54-21-18-15-12-9-6-3/h22-51,63-64,70-71,85,88H,4-21,52-57H2,1-3H3/b80-72-,80-73-,81-74-,81-76-,82-75-,82-77-,83-78-,83-79-/t63-,64+,70-,71+.
What are the key properties of [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?
[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 has a molecular weight of 1252.70 g/mol, XLogP of 22.02, 31 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-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is sourced from PubChem (CID 136819986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).