5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin

C68H78N4O3 — CID 136819984

IUPAC5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
SMILESCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(OCCCCCCCC)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C68H78N4O3/c1-4-7-10-13-16-22-47-73-54-33-27-51(28-34-54)66-59-41-39-57(69-59)65(50-25-20-19-21-26-50)58-40-42-60(70-58)67(52-29-35-55(36-30-52)74-48-23-17-14-11-8-5-2)62-44-46-64(72-62)68(63-45-43-61(66)71-63)53-31-37-56(38-32-53)75-49-24-18-15-12-9-6-3/h19-21,25-46,69,72H,4-18,22-24,47-49H2,1-3H3/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-
InChIKeyOECLWXQWMOBBGI-ZOUHOBQGSA-N
MW999.40 g/mol
LogP19.54
Rot. Bonds28

About 5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin

5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin (PubChem CID 136819984) has the molecular formula C68H78N4O3 and a molecular weight of 999.40 g/mol. Its IUPAC name is 5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
PubChem CID136819984
Molecular FormulaC68H78N4O3
Molecular Weight999.40 g/mol
Exact Mass998.61
IUPAC Name5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
SMILESCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(OCCCCCCCC)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C68H78N4O3/c1-4-7-10-13-16-22-47-73-54-33-27-51(28-34-54)66-59-41-39-57(69-59)65(50-25-20-19-21-26-50)58-40-42-60(70-58)67(52-29-35-55(36-30-52)74-48-23-17-14-11-8-5-2)62-44-46-64(72-62)68(63-45-43-61(66)71-63)53-31-37-56(38-32-53)75-49-24-18-15-12-9-6-3/h19-21,25-46,69,72H,4-18,22-24,47-49H2,1-3H3/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-
InChIKeyOECLWXQWMOBBGI-ZOUHOBQGSA-N
XLogP19.54
TPSA85.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.40
LogP ≤ 519.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
5,10,15-triphenyl-20-[4-[6-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]hexoxy]phenyl]-21,23-dihydroporphyrin
CID 101169177
5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136690948
5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 136754426
5,10-bis(4-dodecoxyphenyl)-15,20-dipyridin-3-yl-21,23-dihydroporphyrin
CID 137187412
5-[4-[15-[4-(5-hydroxypentoxy)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentan-1-ol
CID 136753079
4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136916252
5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin
CID 141095014
3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propan-1-ol
CID 136693994
3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium triiodide
CID 135469270
5,10,15-triphenyl-20-(4-undec-10-enoxyphenyl)-21,23-dihydroporphyrin
CID 136883755
5,15-bis(4-dodecoxyphenyl)-10,20-bis(1H-imidazol-5-yl)-21,23-dihydroporphyrin
CID 136670908

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin (CID 136819984) is 5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin is CCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(OCCCCCCCC)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin?
The InChIKey is OECLWXQWMOBBGI-ZOUHOBQGSA-N. The full InChI is InChI=1S/C68H78N4O3/c1-4-7-10-13-16-22-47-73-54-33-27-51(28-34-54)66-59-41-39-57(69-59)65(50-25-20-19-21-26-50)58-40-42-60(70-58)67(52-29-35-55(36-30-52)74-48-23-17-14-11-8-5-2)62-44-46-64(72-62)68(63-45-43-61(66)71-63)53-31-37-56(38-32-53)75-49-24-18-15-12-9-6-3/h19-21,25-46,69,72H,4-18,22-24,47-49H2,1-3H3/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-.
What are the key properties of 5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin?
5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin has a molecular weight of 999.40 g/mol, XLogP of 19.54, 28 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 136819984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).