2-(2-anthracen-9-ylethynyl)-1-methylimidazole

C40H28N4 — CID 139181538

IUPAC2-(2-anthracen-9-ylethynyl)-1-methylimidazole
SMILESCn1ccnc1C#Cc1c2ccccc2cc2ccccc12.Cn1ccnc1C#Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/2C20H14N2/c2*1-22-13-12-21-20(22)11-10-19-17-8-4-2-6-15(17)14-16-7-3-5-9-18(16)19/h2*2-9,12-14H,1H3
InChIKeyNZKVLTAJIRNMKB-UHFFFAOYSA-N
MW564.69 g/mol
LogP8.25
Rot. Bonds

About 2-(2-anthracen-9-ylethynyl)-1-methylimidazole

2-(2-anthracen-9-ylethynyl)-1-methylimidazole (PubChem CID 139181538) has the molecular formula C40H28N4 and a molecular weight of 564.69 g/mol. Its IUPAC name is 2-(2-anthracen-9-ylethynyl)-1-methylimidazole.

Molecular Properties

Compound Name2-(2-anthracen-9-ylethynyl)-1-methylimidazole
PubChem CID139181538
Molecular FormulaC40H28N4
Molecular Weight564.69 g/mol
Exact Mass564.23
IUPAC Name2-(2-anthracen-9-ylethynyl)-1-methylimidazole
SMILESCn1ccnc1C#Cc1c2ccccc2cc2ccccc12.Cn1ccnc1C#Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/2C20H14N2/c2*1-22-13-12-21-20(22)11-10-19-17-8-4-2-6-15(17)14-16-7-3-5-9-18(16)19/h2*2-9,12-14H,1H3
InChIKeyNZKVLTAJIRNMKB-UHFFFAOYSA-N
XLogP8.25
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-anthracen-9-ylethynyl)-1-methylimidazole?
The IUPAC name of 2-(2-anthracen-9-ylethynyl)-1-methylimidazole (CID 139181538) is 2-(2-anthracen-9-ylethynyl)-1-methylimidazole.
What is the SMILES notation for 2-(2-anthracen-9-ylethynyl)-1-methylimidazole?
The canonical SMILES for 2-(2-anthracen-9-ylethynyl)-1-methylimidazole is Cn1ccnc1C#Cc1c2ccccc2cc2ccccc12.Cn1ccnc1C#Cc1c2ccccc2cc2ccccc12.
What is the InChIKey of 2-(2-anthracen-9-ylethynyl)-1-methylimidazole?
The InChIKey is NZKVLTAJIRNMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H14N2/c2*1-22-13-12-21-20(22)11-10-19-17-8-4-2-6-15(17)14-16-7-3-5-9-18(16)19/h2*2-9,12-14H,1H3.
What are the key properties of 2-(2-anthracen-9-ylethynyl)-1-methylimidazole?
2-(2-anthracen-9-ylethynyl)-1-methylimidazole has a molecular weight of 564.69 g/mol, XLogP of 8.25, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-anthracen-9-ylethynyl)-1-methylimidazole is sourced from PubChem (CID 139181538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).