5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)-21,23-dihydroporphyrin

C48H58N12+4 — CID 135415944

IUPAC5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)-21,23-dihydroporphyrin
SMILESCCn1cc[n+](CC)c1-c1c2nc(c(-c3n(CC)cc[n+]3CC)c3ccc([nH]3)c(-c3n(CC)cc[n+]3CC)c3nc(c(-c4n(CC)cc[n+]4CC)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C48H57N12/c1-9-53-25-26-54(10-2)45(53)41-33-17-19-35(49-33)42(46-55(11-3)27-28-56(46)12-4)37-21-23-39(51-37)44(48-59(15-7)31-32-60(48)16-8)40-24-22-38(52-40)43(36-20-18-34(41)50-36)47-57(13-5)29-30-58(47)14-6/h17-32H,9-16H2,1-8H3,(H,49,50,51,52)/q+3/p+1/b41-33+,41-34+,42-35+,42-37+,43-36+,43-38+,44-39+,44-40+
InChIKeyBLFRNAAIGZNDLM-WYGWEXIFSA-O
MW803.08 g/mol
LogP7.84
Rot. Bonds12

About 5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)-21,23-dihydroporphyrin

5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)-21,23-dihydroporphyrin (PubChem CID 135415944) has the molecular formula C48H58N12+4 and a molecular weight of 803.08 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)-21,23-dihydroporphyrin
PubChem CID135415944
Molecular FormulaC48H58N12+4
Molecular Weight803.08 g/mol
Exact Mass802.49
IUPAC Name5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)-21,23-dihydroporphyrin
SMILESCCn1cc[n+](CC)c1-c1c2nc(c(-c3n(CC)cc[n+]3CC)c3ccc([nH]3)c(-c3n(CC)cc[n+]3CC)c3nc(c(-c4n(CC)cc[n+]4CC)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C48H57N12/c1-9-53-25-26-54(10-2)45(53)41-33-17-19-35(49-33)42(46-55(11-3)27-28-56(46)12-4)37-21-23-39(51-37)44(48-59(15-7)31-32-60(48)16-8)40-24-22-38(52-40)43(36-20-18-34(41)50-36)47-57(13-5)29-30-58(47)14-6/h17-32H,9-16H2,1-8H3,(H,49,50,51,52)/q+3/p+1/b41-33+,41-34+,42-35+,42-37+,43-36+,43-38+,44-39+,44-40+
InChIKeyBLFRNAAIGZNDLM-WYGWEXIFSA-O
XLogP7.84
TPSA92.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.08
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)-21,23-dihydroporphyrin (CID 135415944) is 5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)-21,23-dihydroporphyrin is CCn1cc[n+](CC)c1-c1c2nc(c(-c3n(CC)cc[n+]3CC)c3ccc([nH]3)c(-c3n(CC)cc[n+]3CC)c3nc(c(-c4n(CC)cc[n+]4CC)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)-21,23-dihydroporphyrin?
The InChIKey is BLFRNAAIGZNDLM-WYGWEXIFSA-O. The full InChI is InChI=1S/C48H57N12/c1-9-53-25-26-54(10-2)45(53)41-33-17-19-35(49-33)42(46-55(11-3)27-28-56(46)12-4)37-21-23-39(51-37)44(48-59(15-7)31-32-60(48)16-8)40-24-22-38(52-40)43(36-20-18-34(41)50-36)47-57(13-5)29-30-58(47)14-6/h17-32H,9-16H2,1-8H3,(H,49,50,51,52)/q+3/p+1/b41-33+,41-34+,42-35+,42-37+,43-36+,43-38+,44-39+,44-40+.
What are the key properties of 5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)-21,23-dihydroporphyrin?
5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)-21,23-dihydroporphyrin has a molecular weight of 803.08 g/mol, XLogP of 7.84, 12 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(1,3-diethylimidazol-1-ium-2-yl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135415944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).