2-dodecyl-4,7-dithiophen-2-ylbenzotriazole

C26H33N3S2 — CID 66831870

IUPAC2-dodecyl-4,7-dithiophen-2-ylbenzotriazole
SMILESCCCCCCCCCCCCn1nc2c(-c3cccs3)ccc(-c3cccs3)c2n1
InChIInChI=1S/C26H33N3S2/c1-2-3-4-5-6-7-8-9-10-11-18-29-27-25-21(23-14-12-19-30-23)16-17-22(26(25)28-29)24-15-13-20-31-24/h12-17,19-20H,2-11,18H2,1H3
InChIKeyLGRYKGIHHOEMBU-UHFFFAOYSA-N
MW451.71 g/mol
LogP8.81
Rot. Bonds13

About 2-dodecyl-4,7-dithiophen-2-ylbenzotriazole

2-dodecyl-4,7-dithiophen-2-ylbenzotriazole (PubChem CID 66831870) has the molecular formula C26H33N3S2 and a molecular weight of 451.71 g/mol. Its IUPAC name is 2-dodecyl-4,7-dithiophen-2-ylbenzotriazole.

Molecular Properties

Compound Name2-dodecyl-4,7-dithiophen-2-ylbenzotriazole
PubChem CID66831870
Molecular FormulaC26H33N3S2
Molecular Weight451.71 g/mol
Exact Mass451.21
IUPAC Name2-dodecyl-4,7-dithiophen-2-ylbenzotriazole
SMILESCCCCCCCCCCCCn1nc2c(-c3cccs3)ccc(-c3cccs3)c2n1
InChIInChI=1S/C26H33N3S2/c1-2-3-4-5-6-7-8-9-10-11-18-29-27-25-21(23-14-12-19-30-23)16-17-22(26(25)28-29)24-15-13-20-31-24/h12-17,19-20H,2-11,18H2,1H3
InChIKeyLGRYKGIHHOEMBU-UHFFFAOYSA-N
XLogP8.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.71
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-dodecyl-4,7-dithiophen-2-ylbenzotriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-4,7-dithiophen-2-ylbenzotriazole?
The IUPAC name of 2-dodecyl-4,7-dithiophen-2-ylbenzotriazole (CID 66831870) is 2-dodecyl-4,7-dithiophen-2-ylbenzotriazole.
What is the SMILES notation for 2-dodecyl-4,7-dithiophen-2-ylbenzotriazole?
The canonical SMILES for 2-dodecyl-4,7-dithiophen-2-ylbenzotriazole is CCCCCCCCCCCCn1nc2c(-c3cccs3)ccc(-c3cccs3)c2n1.
What is the InChIKey of 2-dodecyl-4,7-dithiophen-2-ylbenzotriazole?
The InChIKey is LGRYKGIHHOEMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3S2/c1-2-3-4-5-6-7-8-9-10-11-18-29-27-25-21(23-14-12-19-30-23)16-17-22(26(25)28-29)24-15-13-20-31-24/h12-17,19-20H,2-11,18H2,1H3.
What are the key properties of 2-dodecyl-4,7-dithiophen-2-ylbenzotriazole?
2-dodecyl-4,7-dithiophen-2-ylbenzotriazole has a molecular weight of 451.71 g/mol, XLogP of 8.81, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-4,7-dithiophen-2-ylbenzotriazole is sourced from PubChem (CID 66831870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).