5,10,15,20-tetrakis(3-ethyl-2-methylimidazol-4-yl)porphyrin

C44H44N12 — CID 173179286

IUPAC5,10,15,20-tetrakis(3-ethyl-2-methylimidazol-4-yl)porphyrin
SMILESCCn1c(/C2=C3\C=CC(=N3)/C(c3cnc(C)n3CC)=C3/C=CC(=N3)/C(c3cnc(C)n3CC)=C3/C=CC(=N3)/C(c3cnc(C)n3CC)=C3/C=CC2=N3)cnc1C
InChIInChI=1S/C44H44N12/c1-9-53-25(5)45-21-37(53)41-29-13-15-31(49-29)42(38-22-46-26(6)54(38)10-2)33-17-19-35(51-33)44(40-24-48-28(8)56(40)12-4)36-20-18-34(52-36)43(32-16-14-30(41)50-32)39-23-47-27(7)55(39)11-3/h13-24H,9-12H2,1-8H3/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+
InChIKeyXMUWDBATNDALRI-DSIMAETFSA-N
MW740.92 g/mol
LogP7.79
Rot. Bonds8

About 5,10,15,20-tetrakis(3-ethyl-2-methylimidazol-4-yl)porphyrin

5,10,15,20-tetrakis(3-ethyl-2-methylimidazol-4-yl)porphyrin (PubChem CID 173179286) has the molecular formula C44H44N12 and a molecular weight of 740.92 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(3-ethyl-2-methylimidazol-4-yl)porphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(3-ethyl-2-methylimidazol-4-yl)porphyrin
PubChem CID173179286
Molecular FormulaC44H44N12
Molecular Weight740.92 g/mol
Exact Mass740.38
IUPAC Name5,10,15,20-tetrakis(3-ethyl-2-methylimidazol-4-yl)porphyrin
SMILESCCn1c(/C2=C3\C=CC(=N3)/C(c3cnc(C)n3CC)=C3/C=CC(=N3)/C(c3cnc(C)n3CC)=C3/C=CC(=N3)/C(c3cnc(C)n3CC)=C3/C=CC2=N3)cnc1C
InChIInChI=1S/C44H44N12/c1-9-53-25(5)45-21-37(53)41-29-13-15-31(49-29)42(38-22-46-26(6)54(38)10-2)33-17-19-35(51-33)44(40-24-48-28(8)56(40)12-4)36-20-18-34(52-36)43(32-16-14-30(41)50-32)39-23-47-27(7)55(39)11-3/h13-24H,9-12H2,1-8H3/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+
InChIKeyXMUWDBATNDALRI-DSIMAETFSA-N
XLogP7.79
TPSA120.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.92
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(3-ethyl-2-methylimidazol-4-yl)porphyrin?
The IUPAC name of 5,10,15,20-tetrakis(3-ethyl-2-methylimidazol-4-yl)porphyrin (CID 173179286) is 5,10,15,20-tetrakis(3-ethyl-2-methylimidazol-4-yl)porphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(3-ethyl-2-methylimidazol-4-yl)porphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(3-ethyl-2-methylimidazol-4-yl)porphyrin is CCn1c(/C2=C3\C=CC(=N3)/C(c3cnc(C)n3CC)=C3/C=CC(=N3)/C(c3cnc(C)n3CC)=C3/C=CC(=N3)/C(c3cnc(C)n3CC)=C3/C=CC2=N3)cnc1C.
What is the InChIKey of 5,10,15,20-tetrakis(3-ethyl-2-methylimidazol-4-yl)porphyrin?
The InChIKey is XMUWDBATNDALRI-DSIMAETFSA-N. The full InChI is InChI=1S/C44H44N12/c1-9-53-25(5)45-21-37(53)41-29-13-15-31(49-29)42(38-22-46-26(6)54(38)10-2)33-17-19-35(51-33)44(40-24-48-28(8)56(40)12-4)36-20-18-34(52-36)43(32-16-14-30(41)50-32)39-23-47-27(7)55(39)11-3/h13-24H,9-12H2,1-8H3/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+.
What are the key properties of 5,10,15,20-tetrakis(3-ethyl-2-methylimidazol-4-yl)porphyrin?
5,10,15,20-tetrakis(3-ethyl-2-methylimidazol-4-yl)porphyrin has a molecular weight of 740.92 g/mol, XLogP of 7.79, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(3-ethyl-2-methylimidazol-4-yl)porphyrin is sourced from PubChem (CID 173179286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).