4,7-bis(furan-2-yl)-2-hexylbenzotriazole

C20H21N3O2 — CID 139260616

IUPAC4,7-bis(furan-2-yl)-2-hexylbenzotriazole
SMILESCCCCCCn1nc2c(-c3ccco3)ccc(-c3ccco3)c2n1
InChIInChI=1S/C20H21N3O2/c1-2-3-4-5-12-23-21-19-15(17-8-6-13-24-17)10-11-16(20(19)22-23)18-9-7-14-25-18/h6-11,13-14H,2-5,12H2,1H3
InChIKeyNLHAYWDRJRPZBJ-UHFFFAOYSA-N
MW335.41 g/mol
LogP5.53
Rot. Bonds7

About 4,7-bis(furan-2-yl)-2-hexylbenzotriazole

4,7-bis(furan-2-yl)-2-hexylbenzotriazole (PubChem CID 139260616) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 4,7-bis(furan-2-yl)-2-hexylbenzotriazole.

Molecular Properties

Compound Name4,7-bis(furan-2-yl)-2-hexylbenzotriazole
PubChem CID139260616
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name4,7-bis(furan-2-yl)-2-hexylbenzotriazole
SMILESCCCCCCn1nc2c(-c3ccco3)ccc(-c3ccco3)c2n1
InChIInChI=1S/C20H21N3O2/c1-2-3-4-5-12-23-21-19-15(17-8-6-13-24-17)10-11-16(20(19)22-23)18-9-7-14-25-18/h6-11,13-14H,2-5,12H2,1H3
InChIKeyNLHAYWDRJRPZBJ-UHFFFAOYSA-N
XLogP5.53
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.41
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,7-Di(furan-2-yl)benzo(c)(1,2,5)thiadiazole
CID 71261032
4,7-Bis[5-(4-fluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole
CID 170274866
4,7-Bis[5-(3,5-difluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole
CID 170274884
4,7-Di(furan-2-yl)benzo[c][1,2,5]oxadiazole
CID 102308075
(4,7-Di(furan-2-yl)benzo[c][1,2,5]telluradiazole)
CID 138376979
5-[7-(Furan-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde
CID 139260620
5-[7-(5-Bromofuran-2-yl)-2-hexylbenzotriazol-4-yl]furan-2-carbaldehyde
CID 139260625
4,7-Bis(5-bromofuran-2-yl)-2-(2-ethylhexyl)-5,6-difluoro-2H-benzo[d] [1,2,3]triazole
CID 168434259
4,7-Bis(5-bromofuran-2-yl)-2,1,3-benzothiadiazole
CID 22951924
4,7-Bis(3,4,5-trimethylfuran-2-yl)-2,1,3-benzothiadiazole
CID 57578417
4,7-Bis(3,4,5-trimethylfuran-2-yl)-2,1,3-benzoxadiazole
CID 57578460
4,7-Bis(5-methyl-4-octylfuran-2-yl)-2,1,3-benzoxadiazole
CID 58274013

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(furan-2-yl)-2-hexylbenzotriazole?
The IUPAC name of 4,7-bis(furan-2-yl)-2-hexylbenzotriazole (CID 139260616) is 4,7-bis(furan-2-yl)-2-hexylbenzotriazole.
What is the SMILES notation for 4,7-bis(furan-2-yl)-2-hexylbenzotriazole?
The canonical SMILES for 4,7-bis(furan-2-yl)-2-hexylbenzotriazole is CCCCCCn1nc2c(-c3ccco3)ccc(-c3ccco3)c2n1.
What is the InChIKey of 4,7-bis(furan-2-yl)-2-hexylbenzotriazole?
The InChIKey is NLHAYWDRJRPZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-2-3-4-5-12-23-21-19-15(17-8-6-13-24-17)10-11-16(20(19)22-23)18-9-7-14-25-18/h6-11,13-14H,2-5,12H2,1H3.
What are the key properties of 4,7-bis(furan-2-yl)-2-hexylbenzotriazole?
4,7-bis(furan-2-yl)-2-hexylbenzotriazole has a molecular weight of 335.41 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(furan-2-yl)-2-hexylbenzotriazole is sourced from PubChem (CID 139260616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).