5,15-bis(4-dodecoxyphenyl)-10,20-bis(1H-imidazol-5-yl)-21,23-dihydroporphyrin

C62H74N8O2 — CID 136670908

IUPAC5,15-bis(4-dodecoxyphenyl)-10,20-bis(1H-imidazol-5-yl)-21,23-dihydroporphyrin
SMILESCCCCCCCCCCCCOc1ccc(-c2c3nc(c(-c4cnc[nH]4)c4ccc([nH]4)c(-c4ccc(OCCCCCCCCCCCC)cc4)c4nc(c(-c5cnc[nH]5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C62H74N8O2/c1-3-5-7-9-11-13-15-17-19-21-39-71-47-27-23-45(24-28-47)59-49-31-35-53(67-49)61(57-41-63-43-65-57)55-37-33-51(69-55)60(46-25-29-48(30-26-46)72-40-22-20-18-16-14-12-10-8-6-4-2)52-34-38-56(70-52)62(58-42-64-44-66-58)54-36-32-50(59)68-54/h23-38,41-44,67,70H,3-22,39-40H2,1-2H3,(H,63,65)(H,64,66)/b59-49-,59-50-,60-51-,60-52-,61-53+,61-55+,62-54+,62-56+
InChIKeyUQTUEUPJTQKUEI-WRVJDVHLSA-N
MW963.33 g/mol
LogP17.37
Rot. Bonds28

About 5,15-bis(4-dodecoxyphenyl)-10,20-bis(1H-imidazol-5-yl)-21,23-dihydroporphyrin

5,15-bis(4-dodecoxyphenyl)-10,20-bis(1H-imidazol-5-yl)-21,23-dihydroporphyrin (PubChem CID 136670908) has the molecular formula C62H74N8O2 and a molecular weight of 963.33 g/mol. Its IUPAC name is 5,15-bis(4-dodecoxyphenyl)-10,20-bis(1H-imidazol-5-yl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,15-bis(4-dodecoxyphenyl)-10,20-bis(1H-imidazol-5-yl)-21,23-dihydroporphyrin
PubChem CID136670908
Molecular FormulaC62H74N8O2
Molecular Weight963.33 g/mol
Exact Mass962.59
IUPAC Name5,15-bis(4-dodecoxyphenyl)-10,20-bis(1H-imidazol-5-yl)-21,23-dihydroporphyrin
SMILESCCCCCCCCCCCCOc1ccc(-c2c3nc(c(-c4cnc[nH]4)c4ccc([nH]4)c(-c4ccc(OCCCCCCCCCCCC)cc4)c4nc(c(-c5cnc[nH]5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C62H74N8O2/c1-3-5-7-9-11-13-15-17-19-21-39-71-47-27-23-45(24-28-47)59-49-31-35-53(67-49)61(57-41-63-43-65-57)55-37-33-51(69-55)60(46-25-29-48(30-26-46)72-40-22-20-18-16-14-12-10-8-6-4-2)52-34-38-56(70-52)62(58-42-64-44-66-58)54-36-32-50(59)68-54/h23-38,41-44,67,70H,3-22,39-40H2,1-2H3,(H,63,65)(H,64,66)/b59-49-,59-50-,60-51-,60-52-,61-53+,61-55+,62-54+,62-56+
InChIKeyUQTUEUPJTQKUEI-WRVJDVHLSA-N
XLogP17.37
TPSA133.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.33
LogP ≤ 517.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 136754426
5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984
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
4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136916252
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
5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin
CID 141095014
5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin
CID 139249949
5,10,15,20-tetrakis[4-(10-pyrazin-2-yldecoxy)phenyl]-21,23-dihydroporphyrin
CID 101476899

Frequently Asked Questions

What is the IUPAC name of 5,15-bis(4-dodecoxyphenyl)-10,20-bis(1H-imidazol-5-yl)-21,23-dihydroporphyrin?
The IUPAC name of 5,15-bis(4-dodecoxyphenyl)-10,20-bis(1H-imidazol-5-yl)-21,23-dihydroporphyrin (CID 136670908) is 5,15-bis(4-dodecoxyphenyl)-10,20-bis(1H-imidazol-5-yl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,15-bis(4-dodecoxyphenyl)-10,20-bis(1H-imidazol-5-yl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,15-bis(4-dodecoxyphenyl)-10,20-bis(1H-imidazol-5-yl)-21,23-dihydroporphyrin is CCCCCCCCCCCCOc1ccc(-c2c3nc(c(-c4cnc[nH]4)c4ccc([nH]4)c(-c4ccc(OCCCCCCCCCCCC)cc4)c4nc(c(-c5cnc[nH]5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5,15-bis(4-dodecoxyphenyl)-10,20-bis(1H-imidazol-5-yl)-21,23-dihydroporphyrin?
The InChIKey is UQTUEUPJTQKUEI-WRVJDVHLSA-N. The full InChI is InChI=1S/C62H74N8O2/c1-3-5-7-9-11-13-15-17-19-21-39-71-47-27-23-45(24-28-47)59-49-31-35-53(67-49)61(57-41-63-43-65-57)55-37-33-51(69-55)60(46-25-29-48(30-26-46)72-40-22-20-18-16-14-12-10-8-6-4-2)52-34-38-56(70-52)62(58-42-64-44-66-58)54-36-32-50(59)68-54/h23-38,41-44,67,70H,3-22,39-40H2,1-2H3,(H,63,65)(H,64,66)/b59-49-,59-50-,60-51-,60-52-,61-53+,61-55+,62-54+,62-56+.
What are the key properties of 5,15-bis(4-dodecoxyphenyl)-10,20-bis(1H-imidazol-5-yl)-21,23-dihydroporphyrin?
5,15-bis(4-dodecoxyphenyl)-10,20-bis(1H-imidazol-5-yl)-21,23-dihydroporphyrin has a molecular weight of 963.33 g/mol, XLogP of 17.37, 28 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis(4-dodecoxyphenyl)-10,20-bis(1H-imidazol-5-yl)-21,23-dihydroporphyrin is sourced from PubChem (CID 136670908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).