5,10,15,20-tetrakis(1-ethylimidazol-2-yl)porphyrin

C40H36N12 — CID 67022248

IUPAC5,10,15,20-tetrakis(1-ethylimidazol-2-yl)porphyrin
SMILESCCn1ccnc1/C1=C2\C=CC(=N2)/C(c2nccn2CC)=C2/C=CC(=N2)/C(c2nccn2CC)=C2/C=CC(=N2)/C(c2nccn2CC)=C2/C=CC1=N2
InChIInChI=1S/C40H36N12/c1-5-49-21-17-41-37(49)33-25-9-11-27(45-25)34(38-42-18-22-50(38)6-2)29-13-15-31(47-29)36(40-44-20-24-52(40)8-4)32-16-14-30(48-32)35(28-12-10-26(33)46-28)39-43-19-23-51(39)7-3/h9-24H,5-8H2,1-4H3/b33-25+,33-26+,34-27+,34-29+,35-28+,35-30+,36-31+,36-32+
InChIKeyDUDKPCKTTHIMHN-KRQUYQEWSA-N
MW684.81 g/mol
LogP6.55
Rot. Bonds8

About 5,10,15,20-tetrakis(1-ethylimidazol-2-yl)porphyrin

5,10,15,20-tetrakis(1-ethylimidazol-2-yl)porphyrin (PubChem CID 67022248) has the molecular formula C40H36N12 and a molecular weight of 684.81 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(1-ethylimidazol-2-yl)porphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(1-ethylimidazol-2-yl)porphyrin
PubChem CID67022248
Molecular FormulaC40H36N12
Molecular Weight684.81 g/mol
Exact Mass684.32
IUPAC Name5,10,15,20-tetrakis(1-ethylimidazol-2-yl)porphyrin
SMILESCCn1ccnc1/C1=C2\C=CC(=N2)/C(c2nccn2CC)=C2/C=CC(=N2)/C(c2nccn2CC)=C2/C=CC(=N2)/C(c2nccn2CC)=C2/C=CC1=N2
InChIInChI=1S/C40H36N12/c1-5-49-21-17-41-37(49)33-25-9-11-27(45-25)34(38-42-18-22-50(38)6-2)29-13-15-31(47-29)36(40-44-20-24-52(40)8-4)32-16-14-30(48-32)35(28-12-10-26(33)46-28)39-43-19-23-51(39)7-3/h9-24H,5-8H2,1-4H3/b33-25+,33-26+,34-27+,34-29+,35-28+,35-30+,36-31+,36-32+
InChIKeyDUDKPCKTTHIMHN-KRQUYQEWSA-N
XLogP6.55
TPSA120.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.81
LogP ≤ 56.55
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(1-ethylimidazol-2-yl)porphyrin?
The IUPAC name of 5,10,15,20-tetrakis(1-ethylimidazol-2-yl)porphyrin (CID 67022248) is 5,10,15,20-tetrakis(1-ethylimidazol-2-yl)porphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(1-ethylimidazol-2-yl)porphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(1-ethylimidazol-2-yl)porphyrin is CCn1ccnc1/C1=C2\C=CC(=N2)/C(c2nccn2CC)=C2/C=CC(=N2)/C(c2nccn2CC)=C2/C=CC(=N2)/C(c2nccn2CC)=C2/C=CC1=N2.
What is the InChIKey of 5,10,15,20-tetrakis(1-ethylimidazol-2-yl)porphyrin?
The InChIKey is DUDKPCKTTHIMHN-KRQUYQEWSA-N. The full InChI is InChI=1S/C40H36N12/c1-5-49-21-17-41-37(49)33-25-9-11-27(45-25)34(38-42-18-22-50(38)6-2)29-13-15-31(47-29)36(40-44-20-24-52(40)8-4)32-16-14-30(48-32)35(28-12-10-26(33)46-28)39-43-19-23-51(39)7-3/h9-24H,5-8H2,1-4H3/b33-25+,33-26+,34-27+,34-29+,35-28+,35-30+,36-31+,36-32+.
What are the key properties of 5,10,15,20-tetrakis(1-ethylimidazol-2-yl)porphyrin?
5,10,15,20-tetrakis(1-ethylimidazol-2-yl)porphyrin has a molecular weight of 684.81 g/mol, XLogP of 6.55, 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(1-ethylimidazol-2-yl)porphyrin is sourced from PubChem (CID 67022248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).