1-(2-ethyl-6-methylphenyl)-2-(3-isocyanophenyl)-4-(3-methylphenyl)imidazole

C26H23N3 — CID 140702613

IUPAC1-(2-ethyl-6-methylphenyl)-2-(3-isocyanophenyl)-4-(3-methylphenyl)imidazole
SMILES[C-]#[N+]c1cccc(-c2nc(-c3cccc(C)c3)cn2-c2c(C)cccc2CC)c1
InChIInChI=1S/C26H23N3/c1-5-20-11-7-10-19(3)25(20)29-17-24(21-12-6-9-18(2)15-21)28-26(29)22-13-8-14-23(16-22)27-4/h6-17H,5H2,1-3H3
InChIKeyGXIFJPNNVKGXJZ-UHFFFAOYSA-N
MW377.49 g/mol
LogP6.94
Rot. Bonds4

About 1-(2-ethyl-6-methylphenyl)-2-(3-isocyanophenyl)-4-(3-methylphenyl)imidazole

1-(2-ethyl-6-methylphenyl)-2-(3-isocyanophenyl)-4-(3-methylphenyl)imidazole (PubChem CID 140702613) has the molecular formula C26H23N3 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-(2-ethyl-6-methylphenyl)-2-(3-isocyanophenyl)-4-(3-methylphenyl)imidazole.

Molecular Properties

Compound Name1-(2-ethyl-6-methylphenyl)-2-(3-isocyanophenyl)-4-(3-methylphenyl)imidazole
PubChem CID140702613
Molecular FormulaC26H23N3
Molecular Weight377.49 g/mol
Exact Mass377.19
IUPAC Name1-(2-ethyl-6-methylphenyl)-2-(3-isocyanophenyl)-4-(3-methylphenyl)imidazole
SMILES[C-]#[N+]c1cccc(-c2nc(-c3cccc(C)c3)cn2-c2c(C)cccc2CC)c1
InChIInChI=1S/C26H23N3/c1-5-20-11-7-10-19(3)25(20)29-17-24(21-12-6-9-18(2)15-21)28-26(29)22-13-8-14-23(16-22)27-4/h6-17H,5H2,1-3H3
InChIKeyGXIFJPNNVKGXJZ-UHFFFAOYSA-N
XLogP6.94
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.49
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-6-methylphenyl)-2-(3-isocyanophenyl)-4-(3-methylphenyl)imidazole?
The IUPAC name of 1-(2-ethyl-6-methylphenyl)-2-(3-isocyanophenyl)-4-(3-methylphenyl)imidazole (CID 140702613) is 1-(2-ethyl-6-methylphenyl)-2-(3-isocyanophenyl)-4-(3-methylphenyl)imidazole.
What is the SMILES notation for 1-(2-ethyl-6-methylphenyl)-2-(3-isocyanophenyl)-4-(3-methylphenyl)imidazole?
The canonical SMILES for 1-(2-ethyl-6-methylphenyl)-2-(3-isocyanophenyl)-4-(3-methylphenyl)imidazole is [C-]#[N+]c1cccc(-c2nc(-c3cccc(C)c3)cn2-c2c(C)cccc2CC)c1.
What is the InChIKey of 1-(2-ethyl-6-methylphenyl)-2-(3-isocyanophenyl)-4-(3-methylphenyl)imidazole?
The InChIKey is GXIFJPNNVKGXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3/c1-5-20-11-7-10-19(3)25(20)29-17-24(21-12-6-9-18(2)15-21)28-26(29)22-13-8-14-23(16-22)27-4/h6-17H,5H2,1-3H3.
What are the key properties of 1-(2-ethyl-6-methylphenyl)-2-(3-isocyanophenyl)-4-(3-methylphenyl)imidazole?
1-(2-ethyl-6-methylphenyl)-2-(3-isocyanophenyl)-4-(3-methylphenyl)imidazole has a molecular weight of 377.49 g/mol, XLogP of 6.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-6-methylphenyl)-2-(3-isocyanophenyl)-4-(3-methylphenyl)imidazole is sourced from PubChem (CID 140702613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).