5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin

C76H94N4O4 — CID 11228608

IUPAC5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
SMILESCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(OCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(OCCCCCCCC)cc4)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C76H94N4O4/c1-5-9-13-17-21-25-53-81-61-37-29-57(30-38-61)73-65-45-47-67(77-65)74(58-31-39-62(40-32-58)82-54-26-22-18-14-10-6-2)69-49-51-71(79-69)76(60-35-43-64(44-36-60)84-56-28-24-20-16-12-8-4)72-52-50-70(80-72)75(68-48-46-66(73)78-68)59-33-41-63(42-34-59)83-55-27-23-19-15-11-7-3/h29-52,77-78H,5-28,53-56H2,1-4H3/b73-65-,73-66-,74-67-,74-69-,75-68-,75-70-,76-71-,76-72-
InChIKeyYQNWELGRDCGRDA-HTTNFVRMSA-N
MW1127.61 g/mol
LogP22.28
Rot. Bonds36

About 5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin

5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin (PubChem CID 11228608) has the molecular formula C76H94N4O4 and a molecular weight of 1127.61 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
PubChem CID11228608
Molecular FormulaC76H94N4O4
Molecular Weight1127.61 g/mol
Exact Mass1126.73
IUPAC Name5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
SMILESCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(OCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(OCCCCCCCC)cc4)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C76H94N4O4/c1-5-9-13-17-21-25-53-81-61-37-29-57(30-38-61)73-65-45-47-67(77-65)74(58-31-39-62(40-32-58)82-54-26-22-18-14-10-6-2)69-49-51-71(79-69)76(60-35-43-64(44-36-60)84-56-28-24-20-16-12-8-4)72-52-50-70(80-72)75(68-48-46-66(73)78-68)59-33-41-63(42-34-59)83-55-27-23-19-15-11-7-3/h29-52,77-78H,5-28,53-56H2,1-4H3/b73-65-,73-66-,74-67-,74-69-,75-68-,75-70-,76-71-,76-72-
InChIKeyYQNWELGRDCGRDA-HTTNFVRMSA-N
XLogP22.28
TPSA94.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001127.61
LogP ≤ 522.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 136754426
3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium triiodide
CID 135469270
4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136916252
5,10-bis(4-dodecoxyphenyl)-15,20-dipyridin-3-yl-21,23-dihydroporphyrin
CID 137187412
5,15-bis(4-dodecoxyphenyl)-10,20-bis(1H-imidazol-5-yl)-21,23-dihydroporphyrin
CID 136670908
5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136690948
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
trimethyl-[4-[4-[10,15,20-tris[4-[4-(trimethylazaniumyl)butoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butyl]azanium
CID 136707614
copper trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]propyl]azanium
CID 10011498
5,15-bis(3,5-dioctoxyphenyl)-10,20-diiodo-21,22-dihydroporphyrin
CID 11083733
5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin
CID 139249949

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin (CID 11228608) is 5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin is CCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(OCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(OCCCCCCCC)cc4)c4nc2C=C4)C=C3)cc1.
What is the InChIKey of 5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin?
The InChIKey is YQNWELGRDCGRDA-HTTNFVRMSA-N. The full InChI is InChI=1S/C76H94N4O4/c1-5-9-13-17-21-25-53-81-61-37-29-57(30-38-61)73-65-45-47-67(77-65)74(58-31-39-62(40-32-58)82-54-26-22-18-14-10-6-2)69-49-51-71(79-69)76(60-35-43-64(44-36-60)84-56-28-24-20-16-12-8-4)72-52-50-70(80-72)75(68-48-46-66(73)78-68)59-33-41-63(42-34-59)83-55-27-23-19-15-11-7-3/h29-52,77-78H,5-28,53-56H2,1-4H3/b73-65-,73-66-,74-67-,74-69-,75-68-,75-70-,76-71-,76-72-.
What are the key properties of 5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin?
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin has a molecular weight of 1127.61 g/mol, XLogP of 22.28, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 11228608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).