5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin

C92H126N4O6 — CID 136690948

IUPAC5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
SMILESCCCCCCCCOc1cc(OCCCCCCCC)cc(-c2c3nc(c(-c4cc(OCCCCCCCC)cc(OCCCCCCCC)c4)c4ccc([nH]4)c(-c4cc(OCCCCCCCC)cc(OCCCCCCCC)c4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C92H126N4O6/c1-7-13-19-25-31-40-56-97-75-62-72(63-76(68-75)98-57-41-32-26-20-14-8-2)90-83-50-48-81(93-83)89(71-46-38-37-39-47-71)82-49-51-84(94-82)91(73-64-77(99-58-42-33-27-21-15-9-3)69-78(65-73)100-59-43-34-28-22-16-10-4)86-53-55-88(96-86)92(87-54-52-85(90)95-87)74-66-79(101-60-44-35-29-23-17-11-5)70-80(67-74)102-61-45-36-30-24-18-12-6/h37-39,46-55,62-70,93,96H,7-36,40-45,56-61H2,1-6H3/b89-81-,89-82-,90-83-,90-85-,91-84-,91-86-,92-87-,92-88-
InChIKeyOMTLJHXEKYEVRT-FNNPUSOKSA-N
MW1384.04 g/mol
LogP27.76
Rot. Bonds52

About 5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin

5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin (PubChem CID 136690948) has the molecular formula C92H126N4O6 and a molecular weight of 1384.04 g/mol. Its IUPAC name is 5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
PubChem CID136690948
Molecular FormulaC92H126N4O6
Molecular Weight1384.04 g/mol
Exact Mass1382.97
IUPAC Name5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
SMILESCCCCCCCCOc1cc(OCCCCCCCC)cc(-c2c3nc(c(-c4cc(OCCCCCCCC)cc(OCCCCCCCC)c4)c4ccc([nH]4)c(-c4cc(OCCCCCCCC)cc(OCCCCCCCC)c4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C92H126N4O6/c1-7-13-19-25-31-40-56-97-75-62-72(63-76(68-75)98-57-41-32-26-20-14-8-2)90-83-50-48-81(93-83)89(71-46-38-37-39-47-71)82-49-51-84(94-82)91(73-64-77(99-58-42-33-27-21-15-9-3)69-78(65-73)100-59-43-34-28-22-16-10-4)86-53-55-88(96-86)92(87-54-52-85(90)95-87)74-66-79(101-60-44-35-29-23-17-11-5)70-80(67-74)102-61-45-36-30-24-18-12-6/h37-39,46-55,62-70,93,96H,7-36,40-45,56-61H2,1-6H3/b89-81-,89-82-,90-83-,90-85-,91-84-,91-86-,92-87-,92-88-
InChIKeyOMTLJHXEKYEVRT-FNNPUSOKSA-N
XLogP27.76
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds52
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001384.04
LogP ≤ 527.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984
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
5,15-bis(3,5-dioctoxyphenyl)-10,20-diiodo-21,22-dihydroporphyrin
CID 11083733
5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin
CID 141095014
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
3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium triiodide
CID 135469270
5,15-bis(3,5-dipentoxyphenyl)-21,23-dihydroporphyrin
CID 136760152
6-[3-[10,15-bis[3-[6-(tributylazaniumyl)hexoxy]phenyl]-20-[3-[10,15,20-tris[3-[6-(tributylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl-tributylazanium
CID 102531072
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

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin (CID 136690948) is 5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin is CCCCCCCCOc1cc(OCCCCCCCC)cc(-c2c3nc(c(-c4cc(OCCCCCCCC)cc(OCCCCCCCC)c4)c4ccc([nH]4)c(-c4cc(OCCCCCCCC)cc(OCCCCCCCC)c4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of 5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin?
The InChIKey is OMTLJHXEKYEVRT-FNNPUSOKSA-N. The full InChI is InChI=1S/C92H126N4O6/c1-7-13-19-25-31-40-56-97-75-62-72(63-76(68-75)98-57-41-32-26-20-14-8-2)90-83-50-48-81(93-83)89(71-46-38-37-39-47-71)82-49-51-84(94-82)91(73-64-77(99-58-42-33-27-21-15-9-3)69-78(65-73)100-59-43-34-28-22-16-10-4)86-53-55-88(96-86)92(87-54-52-85(90)95-87)74-66-79(101-60-44-35-29-23-17-11-5)70-80(67-74)102-61-45-36-30-24-18-12-6/h37-39,46-55,62-70,93,96H,7-36,40-45,56-61H2,1-6H3/b89-81-,89-82-,90-83-,90-85-,91-84-,91-86-,92-87-,92-88-.
What are the key properties of 5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin?
5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin has a molecular weight of 1384.04 g/mol, XLogP of 27.76, 52 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 136690948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).