(4E,9E,15E)-5,10,15,20-tetrakis(1-ethylimidazol-2-yl)-1,20,21,23-tetrahydroporphyrin

C40H40N12 — CID 136602166

IUPAC(4E,9E,15E)-5,10,15,20-tetrakis(1-ethylimidazol-2-yl)-1,20,21,23-tetrahydroporphyrin
SMILESCCn1ccnc1/C1=C2\C=CC(N2)C(c2nccn2CC)C2=N/C(=C(/c3nccn3CC)c3ccc([nH]3)/C(c3nccn3CC)=C3/C=CC1=N3)C=C2
InChIInChI=1S/C40H40N12/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/h9-25,33,45,48H,5-8H2,1-4H3/b34-27+,35-28+,36-31+
InChIKeyYENJEGXYKQCRAL-KTFSYJGESA-N
MW688.84 g/mol
LogP6.16
Rot. Bonds8

About (4E,9E,15E)-5,10,15,20-tetrakis(1-ethylimidazol-2-yl)-1,20,21,23-tetrahydroporphyrin

(4E,9E,15E)-5,10,15,20-tetrakis(1-ethylimidazol-2-yl)-1,20,21,23-tetrahydroporphyrin (PubChem CID 136602166) has the molecular formula C40H40N12 and a molecular weight of 688.84 g/mol. Its IUPAC name is (4E,9E,15E)-5,10,15,20-tetrakis(1-ethylimidazol-2-yl)-1,20,21,23-tetrahydroporphyrin.

Molecular Properties

Compound Name(4E,9E,15E)-5,10,15,20-tetrakis(1-ethylimidazol-2-yl)-1,20,21,23-tetrahydroporphyrin
PubChem CID136602166
Molecular FormulaC40H40N12
Molecular Weight688.84 g/mol
Exact Mass688.35
IUPAC Name(4E,9E,15E)-5,10,15,20-tetrakis(1-ethylimidazol-2-yl)-1,20,21,23-tetrahydroporphyrin
SMILESCCn1ccnc1/C1=C2\C=CC(N2)C(c2nccn2CC)C2=N/C(=C(/c3nccn3CC)c3ccc([nH]3)/C(c3nccn3CC)=C3/C=CC1=N3)C=C2
InChIInChI=1S/C40H40N12/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/h9-25,33,45,48H,5-8H2,1-4H3/b34-27+,35-28+,36-31+
InChIKeyYENJEGXYKQCRAL-KTFSYJGESA-N
XLogP6.16
TPSA123.82 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.84
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (4E,9E,15E)-5,10,15,20-tetrakis(1-ethylimidazol-2-yl)-1,20,21,23-tetrahydroporphyrin?
The IUPAC name of (4E,9E,15E)-5,10,15,20-tetrakis(1-ethylimidazol-2-yl)-1,20,21,23-tetrahydroporphyrin (CID 136602166) is (4E,9E,15E)-5,10,15,20-tetrakis(1-ethylimidazol-2-yl)-1,20,21,23-tetrahydroporphyrin.
What is the SMILES notation for (4E,9E,15E)-5,10,15,20-tetrakis(1-ethylimidazol-2-yl)-1,20,21,23-tetrahydroporphyrin?
The canonical SMILES for (4E,9E,15E)-5,10,15,20-tetrakis(1-ethylimidazol-2-yl)-1,20,21,23-tetrahydroporphyrin is CCn1ccnc1/C1=C2\C=CC(N2)C(c2nccn2CC)C2=N/C(=C(/c3nccn3CC)c3ccc([nH]3)/C(c3nccn3CC)=C3/C=CC1=N3)C=C2.
What is the InChIKey of (4E,9E,15E)-5,10,15,20-tetrakis(1-ethylimidazol-2-yl)-1,20,21,23-tetrahydroporphyrin?
The InChIKey is YENJEGXYKQCRAL-KTFSYJGESA-N. The full InChI is InChI=1S/C40H40N12/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/h9-25,33,45,48H,5-8H2,1-4H3/b34-27+,35-28+,36-31+.
What are the key properties of (4E,9E,15E)-5,10,15,20-tetrakis(1-ethylimidazol-2-yl)-1,20,21,23-tetrahydroporphyrin?
(4E,9E,15E)-5,10,15,20-tetrakis(1-ethylimidazol-2-yl)-1,20,21,23-tetrahydroporphyrin has a molecular weight of 688.84 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,9E,15E)-5,10,15,20-tetrakis(1-ethylimidazol-2-yl)-1,20,21,23-tetrahydroporphyrin is sourced from PubChem (CID 136602166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).