2-(2-hexyldecyl)-4-(2-methylbutan-2-yl)-7-[5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]benzotriazole

C40H61N3S2 — CID 90890394

IUPAC2-(2-hexyldecyl)-4-(2-methylbutan-2-yl)-7-[5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]benzotriazole
SMILESCCCCCCCCC(CCCCCC)Cn1nc2c(-c3ccc(-c4ccc(C(C)(C)CC)s4)s3)ccc(C(C)(C)CC)c2n1
InChIInChI=1S/C40H61N3S2/c1-9-13-15-17-18-20-22-30(21-19-16-14-10-2)29-43-41-37-31(23-24-32(38(37)42-43)39(5,6)11-3)33-25-26-34(44-33)35-27-28-36(45-35)40(7,8)12-4/h23-28,30H,9-22,29H2,1-8H3
InChIKeyOMEKSEVGHFJTBD-UHFFFAOYSA-N
MW648.08 g/mol
LogP13.60
Rot. Bonds20

About 2-(2-hexyldecyl)-4-(2-methylbutan-2-yl)-7-[5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]benzotriazole

2-(2-hexyldecyl)-4-(2-methylbutan-2-yl)-7-[5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]benzotriazole (PubChem CID 90890394) has the molecular formula C40H61N3S2 and a molecular weight of 648.08 g/mol. Its IUPAC name is 2-(2-hexyldecyl)-4-(2-methylbutan-2-yl)-7-[5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]benzotriazole.

Molecular Properties

Compound Name2-(2-hexyldecyl)-4-(2-methylbutan-2-yl)-7-[5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]benzotriazole
PubChem CID90890394
Molecular FormulaC40H61N3S2
Molecular Weight648.08 g/mol
Exact Mass647.43
IUPAC Name2-(2-hexyldecyl)-4-(2-methylbutan-2-yl)-7-[5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]benzotriazole
SMILESCCCCCCCCC(CCCCCC)Cn1nc2c(-c3ccc(-c4ccc(C(C)(C)CC)s4)s3)ccc(C(C)(C)CC)c2n1
InChIInChI=1S/C40H61N3S2/c1-9-13-15-17-18-20-22-30(21-19-16-14-10-2)29-43-41-37-31(23-24-32(38(37)42-43)39(5,6)11-3)33-25-26-34(44-33)35-27-28-36(45-35)40(7,8)12-4/h23-28,30H,9-22,29H2,1-8H3
InChIKeyOMEKSEVGHFJTBD-UHFFFAOYSA-N
XLogP13.60
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.08
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-hexyldecyl)-4-(2-methylbutan-2-yl)-7-[5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]benzotriazole with MolForge

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

Launch Full Analysis

Related Compounds

4,7-bis(5-bromothiophen-2-yl)-2-(2-ethylhexyl)benzotriazole
CID 133083241
4-(5-tert-butylthiophen-2-yl)-1-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;ethane
CID 143982245
4,8-bis(5-bromothiophen-2-yl)-2,7-bis(2-decyltetradecyl)triazolo[4,5-f]benzotriazole
CID 71507421
tributyl-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)benzotriazol-4-yl]thiophen-2-yl]stannane
CID 167682494
2-(2-methylbutan-2-yl)-5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 129214307
7-[5-[7-(2-methylbutan-2-yl)-9-propan-2-ylcarbazol-2-yl]thiophen-2-yl]-4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 131972390
4,7-bis(5-bromothiophen-2-yl)-2-(2-methylpropyl)benzotriazole
CID 123451696
2,5-bis(2-decyltetradecyl)-4-[5-[5-(3-fluoro-4-thiophen-2-ylphenyl)thiophen-2-yl]thiophen-2-yl]-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 122364529
2-[2-(2-methylbutan-2-yl)-7-[5-[4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-9-yl]propanenitrile
CID 131972535
octyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-6-methyl-4-(5-octoxycarbonylthiophen-2-yl)thieno[2,3-f][1]benzothiol-8-yl]thiophene-2-carboxylate
CID 158942578
1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58098315
dodecyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-8-(5-dodecoxycarbonylthiophen-2-yl)-6-methylthieno[3,2-f][1]benzothiol-4-yl]thiophene-2-carboxylate
CID 161227609

Frequently Asked Questions

What is the IUPAC name of 2-(2-hexyldecyl)-4-(2-methylbutan-2-yl)-7-[5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]benzotriazole?
The IUPAC name of 2-(2-hexyldecyl)-4-(2-methylbutan-2-yl)-7-[5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]benzotriazole (CID 90890394) is 2-(2-hexyldecyl)-4-(2-methylbutan-2-yl)-7-[5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]benzotriazole.
What is the SMILES notation for 2-(2-hexyldecyl)-4-(2-methylbutan-2-yl)-7-[5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]benzotriazole?
The canonical SMILES for 2-(2-hexyldecyl)-4-(2-methylbutan-2-yl)-7-[5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]benzotriazole is CCCCCCCCC(CCCCCC)Cn1nc2c(-c3ccc(-c4ccc(C(C)(C)CC)s4)s3)ccc(C(C)(C)CC)c2n1.
What is the InChIKey of 2-(2-hexyldecyl)-4-(2-methylbutan-2-yl)-7-[5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]benzotriazole?
The InChIKey is OMEKSEVGHFJTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H61N3S2/c1-9-13-15-17-18-20-22-30(21-19-16-14-10-2)29-43-41-37-31(23-24-32(38(37)42-43)39(5,6)11-3)33-25-26-34(44-33)35-27-28-36(45-35)40(7,8)12-4/h23-28,30H,9-22,29H2,1-8H3.
What are the key properties of 2-(2-hexyldecyl)-4-(2-methylbutan-2-yl)-7-[5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]benzotriazole?
2-(2-hexyldecyl)-4-(2-methylbutan-2-yl)-7-[5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]benzotriazole has a molecular weight of 648.08 g/mol, XLogP of 13.60, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexyldecyl)-4-(2-methylbutan-2-yl)-7-[5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]benzotriazole is sourced from PubChem (CID 90890394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).