5,10,15,20-tetrakis[(1,3-diethylimidazol-1-ium-2-yl)methyl]-21,22-dihydroporphyrin

C52H66N12+4 — CID 10234790

IUPAC5,10,15,20-tetrakis[(1,3-diethylimidazol-1-ium-2-yl)methyl]-21,22-dihydroporphyrin
SMILESCCn1cc[n+](CC)c1Cc1c2nc(c(Cc3n(CC)cc[n+]3CC)c3ccc([nH]3)c(Cc3n(CC)cc[n+]3CC)c3ccc([nH]3)c(Cc3n(CC)cc[n+]3CC)c3nc1C=C3)C=C2
InChIInChI=1S/C52H66N12/c1-9-57-25-26-58(10-2)49(57)33-37-41-17-19-43(53-41)38(34-50-59(11-3)27-28-60(50)12-4)45-21-23-47(55-45)40(36-52-63(15-7)31-32-64(52)16-8)48-24-22-46(56-48)39(44-20-18-42(37)54-44)35-51-61(13-5)29-30-62(51)14-6/h17-32,53-54H,9-16,33-36H2,1-8H3/q+4/b41-37-,42-37-,43-38-,44-39-,45-38-,46-39-,47-40-,48-40-
InChIKeyUDACUOVQNDQZHA-ZEZJBKRTSA-N
MW859.18 g/mol
LogP7.53
Rot. Bonds16

About 5,10,15,20-tetrakis[(1,3-diethylimidazol-1-ium-2-yl)methyl]-21,22-dihydroporphyrin

5,10,15,20-tetrakis[(1,3-diethylimidazol-1-ium-2-yl)methyl]-21,22-dihydroporphyrin (PubChem CID 10234790) has the molecular formula C52H66N12+4 and a molecular weight of 859.18 g/mol. Its IUPAC name is 5,10,15,20-tetrakis[(1,3-diethylimidazol-1-ium-2-yl)methyl]-21,22-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis[(1,3-diethylimidazol-1-ium-2-yl)methyl]-21,22-dihydroporphyrin
PubChem CID10234790
Molecular FormulaC52H66N12+4
Molecular Weight859.18 g/mol
Exact Mass858.55
IUPAC Name5,10,15,20-tetrakis[(1,3-diethylimidazol-1-ium-2-yl)methyl]-21,22-dihydroporphyrin
SMILESCCn1cc[n+](CC)c1Cc1c2nc(c(Cc3n(CC)cc[n+]3CC)c3ccc([nH]3)c(Cc3n(CC)cc[n+]3CC)c3ccc([nH]3)c(Cc3n(CC)cc[n+]3CC)c3nc1C=C3)C=C2
InChIInChI=1S/C52H66N12/c1-9-57-25-26-58(10-2)49(57)33-37-41-17-19-43(53-41)38(34-50-59(11-3)27-28-60(50)12-4)45-21-23-47(55-45)40(36-52-63(15-7)31-32-64(52)16-8)48-24-22-46(56-48)39(44-20-18-42(37)54-44)35-51-61(13-5)29-30-62(51)14-6/h17-32,53-54H,9-16,33-36H2,1-8H3/q+4/b41-37-,42-37-,43-38-,44-39-,45-38-,46-39-,47-40-,48-40-
InChIKeyUDACUOVQNDQZHA-ZEZJBKRTSA-N
XLogP7.53
TPSA92.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.18
LogP ≤ 57.53
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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Related Compounds

manganese(2+);5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)-21,23-dihydroporphyrin;pentachloride
CID 135537062
4-[[10,15,20-tris[(4-aminophenyl)methyl]-21,24-dihydroporphyrin-5-yl]methyl]aniline
CID 102403895
5,10,15,20-tetraethyl-21,22-dihydroporphyrin;vanadium
CID 159214384
manganese(2+);5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin-22,24-diide;tetrachloride
CID 24978527
1,3-diethyl-2-pentylimidazol-1-ium
CID 87808411
5,10,15,20-tetrakis(1-ethylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin
CID 135415934
5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin
CID 86045230
chromium;5,10,15,20-tetrabutyl-21,22-dihydroporphyrin
CID 158233233
bis(manganese(2+));methane;5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin-22,24-diide;5,10,15,20-tetrakis(1-ethylpyridin-1-ium-2-yl)porphyrin-22,24-diide;pentachloride
CID 160810927
2-benzyl-1-butyl-3-ethylimidazol-1-ium
CID 87809346
[1-ethyl-3-(hydroxymethyl)imidazol-3-ium-2-yl]methanol
CID 174740118
1,2-diethyl-3-pentadecylimidazol-3-ium
CID 87806974

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis[(1,3-diethylimidazol-1-ium-2-yl)methyl]-21,22-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis[(1,3-diethylimidazol-1-ium-2-yl)methyl]-21,22-dihydroporphyrin (CID 10234790) is 5,10,15,20-tetrakis[(1,3-diethylimidazol-1-ium-2-yl)methyl]-21,22-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis[(1,3-diethylimidazol-1-ium-2-yl)methyl]-21,22-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis[(1,3-diethylimidazol-1-ium-2-yl)methyl]-21,22-dihydroporphyrin is CCn1cc[n+](CC)c1Cc1c2nc(c(Cc3n(CC)cc[n+]3CC)c3ccc([nH]3)c(Cc3n(CC)cc[n+]3CC)c3ccc([nH]3)c(Cc3n(CC)cc[n+]3CC)c3nc1C=C3)C=C2.
What is the InChIKey of 5,10,15,20-tetrakis[(1,3-diethylimidazol-1-ium-2-yl)methyl]-21,22-dihydroporphyrin?
The InChIKey is UDACUOVQNDQZHA-ZEZJBKRTSA-N. The full InChI is InChI=1S/C52H66N12/c1-9-57-25-26-58(10-2)49(57)33-37-41-17-19-43(53-41)38(34-50-59(11-3)27-28-60(50)12-4)45-21-23-47(55-45)40(36-52-63(15-7)31-32-64(52)16-8)48-24-22-46(56-48)39(44-20-18-42(37)54-44)35-51-61(13-5)29-30-62(51)14-6/h17-32,53-54H,9-16,33-36H2,1-8H3/q+4/b41-37-,42-37-,43-38-,44-39-,45-38-,46-39-,47-40-,48-40-.
What are the key properties of 5,10,15,20-tetrakis[(1,3-diethylimidazol-1-ium-2-yl)methyl]-21,22-dihydroporphyrin?
5,10,15,20-tetrakis[(1,3-diethylimidazol-1-ium-2-yl)methyl]-21,22-dihydroporphyrin has a molecular weight of 859.18 g/mol, XLogP of 7.53, 16 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)methyl]-21,22-dihydroporphyrin is sourced from PubChem (CID 10234790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).