5-decyl-4,7-dithiophen-2-yl-2H-benzotriazole

C24H29N3S2 — CID 141326077

IUPAC5-decyl-4,7-dithiophen-2-yl-2H-benzotriazole
SMILESCCCCCCCCCCc1cc(-c2cccs2)c2n[nH]nc2c1-c1cccs1
InChIInChI=1S/C24H29N3S2/c1-2-3-4-5-6-7-8-9-12-18-17-19(20-13-10-15-28-20)23-24(26-27-25-23)22(18)21-14-11-16-29-21/h10-11,13-17H,2-9,12H2,1H3,(H,25,26,27)
InChIKeyQRSOCDXIPGPLBA-UHFFFAOYSA-N
MW423.65 g/mol
LogP8.10
Rot. Bonds11

About 5-decyl-4,7-dithiophen-2-yl-2H-benzotriazole

5-decyl-4,7-dithiophen-2-yl-2H-benzotriazole (PubChem CID 141326077) has the molecular formula C24H29N3S2 and a molecular weight of 423.65 g/mol. Its IUPAC name is 5-decyl-4,7-dithiophen-2-yl-2H-benzotriazole.

Molecular Properties

Compound Name5-decyl-4,7-dithiophen-2-yl-2H-benzotriazole
PubChem CID141326077
Molecular FormulaC24H29N3S2
Molecular Weight423.65 g/mol
Exact Mass423.18
IUPAC Name5-decyl-4,7-dithiophen-2-yl-2H-benzotriazole
SMILESCCCCCCCCCCc1cc(-c2cccs2)c2n[nH]nc2c1-c1cccs1
InChIInChI=1S/C24H29N3S2/c1-2-3-4-5-6-7-8-9-12-18-17-19(20-13-10-15-28-20)23-24(26-27-25-23)22(18)21-14-11-16-29-21/h10-11,13-17H,2-9,12H2,1H3,(H,25,26,27)
InChIKeyQRSOCDXIPGPLBA-UHFFFAOYSA-N
XLogP8.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.65
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-decyl-5-(4-decyl-5-thiophen-2-ylthiophen-2-yl)-2-thiophen-2-ylthiophene
CID 15363325
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CID 141284858
4-nonyl-2-(4-nonyl-5-thiophen-2-yl-1,3-thiazol-2-yl)-5-thiophen-2-yl-1,3-thiazole
CID 101449342
3-hexyl-5-phenyl-2-thiophen-2-ylthiophene
CID 132551010
3-octyl-4-thiophen-2-yl-1,2-oxazol-5-amine
CID 65428658
8-chloro-3-pentyl-2-thiophen-2-ylquinoline
CID 102126572
1-methyl-3-octyl-4-thiophen-2-ylpyrazol-5-amine
CID 65428257
2,3-didecyl-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophene
CID 54105349
3-pentyl-2-thiophen-2-ylthiophene;phenazine
CID 175409994
5,6-didodecoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole
CID 102306399
1,5-didodecyl-3,7-dithiophen-2-yl-1,5-naphthyridine-2,6-dione
CID 167583520
3-pentyl-4-thiophen-2-yl-1,2-oxazol-5-amine
CID 62503085

Frequently Asked Questions

What is the IUPAC name of 5-decyl-4,7-dithiophen-2-yl-2H-benzotriazole?
The IUPAC name of 5-decyl-4,7-dithiophen-2-yl-2H-benzotriazole (CID 141326077) is 5-decyl-4,7-dithiophen-2-yl-2H-benzotriazole.
What is the SMILES notation for 5-decyl-4,7-dithiophen-2-yl-2H-benzotriazole?
The canonical SMILES for 5-decyl-4,7-dithiophen-2-yl-2H-benzotriazole is CCCCCCCCCCc1cc(-c2cccs2)c2n[nH]nc2c1-c1cccs1.
What is the InChIKey of 5-decyl-4,7-dithiophen-2-yl-2H-benzotriazole?
The InChIKey is QRSOCDXIPGPLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3S2/c1-2-3-4-5-6-7-8-9-12-18-17-19(20-13-10-15-28-20)23-24(26-27-25-23)22(18)21-14-11-16-29-21/h10-11,13-17H,2-9,12H2,1H3,(H,25,26,27).
What are the key properties of 5-decyl-4,7-dithiophen-2-yl-2H-benzotriazole?
5-decyl-4,7-dithiophen-2-yl-2H-benzotriazole has a molecular weight of 423.65 g/mol, XLogP of 8.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-4,7-dithiophen-2-yl-2H-benzotriazole is sourced from PubChem (CID 141326077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).