5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin

C48H56N12+4 — CID 87239599

IUPAC5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin
SMILESCCn1cc[n+](CC)c1/C1=C2\C=CC(=N2)/C(c2n(CC)cc[n+]2CC)=C2/C=CC(=N2)/C(c2n(CC)cc[n+]2CC)=C2/C=CC(=N2)/C(c2n(CC)cc[n+]2CC)=C2/C=CC1=N2
InChIInChI=1S/C48H56N12/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/q+4/b41-33+,41-34+,42-35+,42-37+,43-36+,43-38+,44-39+,44-40+
InChIKeySCUKMGRCUUTVMS-WYGWEXIFSA-N
MW801.06 g/mol
LogP6.20
Rot. Bonds12

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

5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin (PubChem CID 87239599) has the molecular formula C48H56N12+4 and a molecular weight of 801.06 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin
PubChem CID87239599
Molecular FormulaC48H56N12+4
Molecular Weight801.06 g/mol
Exact Mass800.47
IUPAC Name5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin
SMILESCCn1cc[n+](CC)c1/C1=C2\C=CC(=N2)/C(c2n(CC)cc[n+]2CC)=C2/C=CC(=N2)/C(c2n(CC)cc[n+]2CC)=C2/C=CC(=N2)/C(c2n(CC)cc[n+]2CC)=C2/C=CC1=N2
InChIInChI=1S/C48H56N12/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/q+4/b41-33+,41-34+,42-35+,42-37+,43-36+,43-38+,44-39+,44-40+
InChIKeySCUKMGRCUUTVMS-WYGWEXIFSA-N
XLogP6.20
TPSA84.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.06
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)porphyrin?
The IUPAC name of 5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin (CID 87239599) is 5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin is CCn1cc[n+](CC)c1/C1=C2\C=CC(=N2)/C(c2n(CC)cc[n+]2CC)=C2/C=CC(=N2)/C(c2n(CC)cc[n+]2CC)=C2/C=CC(=N2)/C(c2n(CC)cc[n+]2CC)=C2/C=CC1=N2.
What is the InChIKey of 5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin?
The InChIKey is SCUKMGRCUUTVMS-WYGWEXIFSA-N. The full InChI is InChI=1S/C48H56N12/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/q+4/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)porphyrin?
5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin has a molecular weight of 801.06 g/mol, XLogP of 6.20, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(1,3-diethylimidazol-1-ium-2-yl)porphyrin is sourced from PubChem (CID 87239599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).