5,10,15,20-tetrakis(3-ethyl-1-methylimidazol-1-ium-4-yl)porphyrin

C44H48N12+4 — CID 173039726

IUPAC5,10,15,20-tetrakis(3-ethyl-1-methylimidazol-1-ium-4-yl)porphyrin
SMILESCCn1c[n+](C)cc1/C1=C2\C=CC(=N2)/C(c2c[n+](C)cn2CC)=C2/C=CC(=N2)/C(c2c[n+](C)cn2CC)=C2/C=CC(=N2)/C(c2c[n+](C)cn2CC)=C2/C=CC1=N2
InChIInChI=1S/C44H48N12/c1-9-53-25-49(5)21-37(53)41-29-13-15-31(45-29)42(38-22-50(6)26-54(38)10-2)33-17-19-35(47-33)44(40-24-52(8)28-56(40)12-4)36-20-18-34(48-36)43(32-16-14-30(41)46-32)39-23-51(7)27-55(39)11-3/h13-28H,9-12H2,1-8H3/q+4/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+
InChIKeyGNCKOUCSAMWODU-DSIMAETFSA-N
MW744.95 g/mol
LogP4.27
Rot. Bonds8

About 5,10,15,20-tetrakis(3-ethyl-1-methylimidazol-1-ium-4-yl)porphyrin

5,10,15,20-tetrakis(3-ethyl-1-methylimidazol-1-ium-4-yl)porphyrin (PubChem CID 173039726) has the molecular formula C44H48N12+4 and a molecular weight of 744.95 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(3-ethyl-1-methylimidazol-1-ium-4-yl)porphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(3-ethyl-1-methylimidazol-1-ium-4-yl)porphyrin
PubChem CID173039726
Molecular FormulaC44H48N12+4
Molecular Weight744.95 g/mol
Exact Mass744.41
IUPAC Name5,10,15,20-tetrakis(3-ethyl-1-methylimidazol-1-ium-4-yl)porphyrin
SMILESCCn1c[n+](C)cc1/C1=C2\C=CC(=N2)/C(c2c[n+](C)cn2CC)=C2/C=CC(=N2)/C(c2c[n+](C)cn2CC)=C2/C=CC(=N2)/C(c2c[n+](C)cn2CC)=C2/C=CC1=N2
InChIInChI=1S/C44H48N12/c1-9-53-25-49(5)21-37(53)41-29-13-15-31(45-29)42(38-22-50(6)26-54(38)10-2)33-17-19-35(47-33)44(40-24-52(8)28-56(40)12-4)36-20-18-34(48-36)43(32-16-14-30(41)46-32)39-23-51(7)27-55(39)11-3/h13-28H,9-12H2,1-8H3/q+4/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+
InChIKeyGNCKOUCSAMWODU-DSIMAETFSA-N
XLogP4.27
TPSA84.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500744.95
LogP ≤ 54.27
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(3-ethyl-1-methylimidazol-1-ium-4-yl)porphyrin?
The IUPAC name of 5,10,15,20-tetrakis(3-ethyl-1-methylimidazol-1-ium-4-yl)porphyrin (CID 173039726) is 5,10,15,20-tetrakis(3-ethyl-1-methylimidazol-1-ium-4-yl)porphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(3-ethyl-1-methylimidazol-1-ium-4-yl)porphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(3-ethyl-1-methylimidazol-1-ium-4-yl)porphyrin is CCn1c[n+](C)cc1/C1=C2\C=CC(=N2)/C(c2c[n+](C)cn2CC)=C2/C=CC(=N2)/C(c2c[n+](C)cn2CC)=C2/C=CC(=N2)/C(c2c[n+](C)cn2CC)=C2/C=CC1=N2.
What is the InChIKey of 5,10,15,20-tetrakis(3-ethyl-1-methylimidazol-1-ium-4-yl)porphyrin?
The InChIKey is GNCKOUCSAMWODU-DSIMAETFSA-N. The full InChI is InChI=1S/C44H48N12/c1-9-53-25-49(5)21-37(53)41-29-13-15-31(45-29)42(38-22-50(6)26-54(38)10-2)33-17-19-35(47-33)44(40-24-52(8)28-56(40)12-4)36-20-18-34(48-36)43(32-16-14-30(41)46-32)39-23-51(7)27-55(39)11-3/h13-28H,9-12H2,1-8H3/q+4/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-1-methylimidazol-1-ium-4-yl)porphyrin?
5,10,15,20-tetrakis(3-ethyl-1-methylimidazol-1-ium-4-yl)porphyrin has a molecular weight of 744.95 g/mol, XLogP of 4.27, 8 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(3-ethyl-1-methylimidazol-1-ium-4-yl)porphyrin is sourced from PubChem (CID 173039726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).