12-(1,3-dihydroimidazol-2-ylidene)-13-ethyl-21H-porphyrin

C25H20N6 — CID 68675123

IUPAC12-(1,3-dihydroimidazol-2-ylidene)-13-ethyl-21H-porphyrin
SMILESCCC1=C2/C=C3/C=CC(=N3)/C=c3/cc/c([nH]3)=C/C3=N/C(=C\C(=N2)C1=C1NC=CN1)C=C3
InChIInChI=1S/C25H20N6/c1-2-21-22-13-19-7-5-17(29-19)11-15-3-4-16(28-15)12-18-6-8-20(30-18)14-23(31-22)24(21)25-26-9-10-27-25/h3-14,26-28H,2H2,1H3/b15-11-,16-12-,19-13-,20-14-
InChIKeyDGTNKUFUQDWUKZ-HRPILDGQSA-N
MW404.48 g/mol
LogP2.37
Rot. Bonds1

About 12-(1,3-dihydroimidazol-2-ylidene)-13-ethyl-21H-porphyrin

12-(1,3-dihydroimidazol-2-ylidene)-13-ethyl-21H-porphyrin (PubChem CID 68675123) has the molecular formula C25H20N6 and a molecular weight of 404.48 g/mol. Its IUPAC name is 12-(1,3-dihydroimidazol-2-ylidene)-13-ethyl-21H-porphyrin.

Molecular Properties

Compound Name12-(1,3-dihydroimidazol-2-ylidene)-13-ethyl-21H-porphyrin
PubChem CID68675123
Molecular FormulaC25H20N6
Molecular Weight404.48 g/mol
Exact Mass404.17
IUPAC Name12-(1,3-dihydroimidazol-2-ylidene)-13-ethyl-21H-porphyrin
SMILESCCC1=C2/C=C3/C=CC(=N3)/C=c3/cc/c([nH]3)=C/C3=N/C(=C\C(=N2)C1=C1NC=CN1)C=C3
InChIInChI=1S/C25H20N6/c1-2-21-22-13-19-7-5-17(29-19)11-15-3-4-16(28-15)12-18-6-8-20(30-18)14-23(31-22)24(21)25-26-9-10-27-25/h3-14,26-28H,2H2,1H3/b15-11-,16-12-,19-13-,20-14-
InChIKeyDGTNKUFUQDWUKZ-HRPILDGQSA-N
XLogP2.37
TPSA76.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-(1,3-dihydroimidazol-2-ylidene)-13-ethyl-21H-porphyrin?
The IUPAC name of 12-(1,3-dihydroimidazol-2-ylidene)-13-ethyl-21H-porphyrin (CID 68675123) is 12-(1,3-dihydroimidazol-2-ylidene)-13-ethyl-21H-porphyrin.
What is the SMILES notation for 12-(1,3-dihydroimidazol-2-ylidene)-13-ethyl-21H-porphyrin?
The canonical SMILES for 12-(1,3-dihydroimidazol-2-ylidene)-13-ethyl-21H-porphyrin is CCC1=C2/C=C3/C=CC(=N3)/C=c3/cc/c([nH]3)=C/C3=N/C(=C\C(=N2)C1=C1NC=CN1)C=C3.
What is the InChIKey of 12-(1,3-dihydroimidazol-2-ylidene)-13-ethyl-21H-porphyrin?
The InChIKey is DGTNKUFUQDWUKZ-HRPILDGQSA-N. The full InChI is InChI=1S/C25H20N6/c1-2-21-22-13-19-7-5-17(29-19)11-15-3-4-16(28-15)12-18-6-8-20(30-18)14-23(31-22)24(21)25-26-9-10-27-25/h3-14,26-28H,2H2,1H3/b15-11-,16-12-,19-13-,20-14-.
What are the key properties of 12-(1,3-dihydroimidazol-2-ylidene)-13-ethyl-21H-porphyrin?
12-(1,3-dihydroimidazol-2-ylidene)-13-ethyl-21H-porphyrin has a molecular weight of 404.48 g/mol, XLogP of 2.37, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(1,3-dihydroimidazol-2-ylidene)-13-ethyl-21H-porphyrin is sourced from PubChem (CID 68675123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).