3-hex-1-ynylperylene

C26H20 — CID 11013017

IUPAC3-hex-1-ynylperylene
SMILESCCCCC#Cc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C26H20/c1-2-3-4-5-9-18-16-17-24-22-14-7-11-19-10-6-13-21(25(19)22)23-15-8-12-20(18)26(23)24/h6-8,10-17H,2-4H2,1H3
InChIKeyITFWSCYOKPYQFU-UHFFFAOYSA-N
MW332.45 g/mol
LogP7.28
Rot. Bonds2

About 3-hex-1-ynylperylene

3-hex-1-ynylperylene (PubChem CID 11013017) has the molecular formula C26H20 and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-hex-1-ynylperylene.

Molecular Properties

Compound Name3-hex-1-ynylperylene
PubChem CID11013017
Molecular FormulaC26H20
Molecular Weight332.45 g/mol
Exact Mass332.16
IUPAC Name3-hex-1-ynylperylene
SMILESCCCCC#Cc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C26H20/c1-2-3-4-5-9-18-16-17-24-22-14-7-11-19-10-6-13-21(25(19)22)23-15-8-12-20(18)26(23)24/h6-8,10-17H,2-4H2,1H3
InChIKeyITFWSCYOKPYQFU-UHFFFAOYSA-N
XLogP7.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.45
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-octadec-1-ynylperylene
CID 102404974
1-hex-1-ynylnaphthalene
CID 11769709
6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione
CID 122533858
3-(3,3-dimethylbut-1-ynyl)perylene
CID 102420310
butane;perylene
CID 159762170
2-methyl-4-perylen-3-ylbut-3-yn-2-ol
CID 10640466
6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione;8-hex-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methane
CID 145156636
1-chloropentane;perylene
CID 174651563
3-(2-cyclopenta-1,3-dien-1-ylethynyl)perylene
CID 15374358
1-methyl-8-[7-(8-methylnaphthalen-1-yl)hepta-1,6-diynyl]naphthalene
CID 86077952
1,2-bis(oct-1-ynyl)benzene
CID 11087701
3-(2-perylen-3-ylethynyl)phenol
CID 177060021

Frequently Asked Questions

What is the IUPAC name of 3-hex-1-ynylperylene?
The IUPAC name of 3-hex-1-ynylperylene (CID 11013017) is 3-hex-1-ynylperylene.
What is the SMILES notation for 3-hex-1-ynylperylene?
The canonical SMILES for 3-hex-1-ynylperylene is CCCCC#Cc1ccc2c3cccc4cccc(c5cccc1c52)c43.
What is the InChIKey of 3-hex-1-ynylperylene?
The InChIKey is ITFWSCYOKPYQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20/c1-2-3-4-5-9-18-16-17-24-22-14-7-11-19-10-6-13-21(25(19)22)23-15-8-12-20(18)26(23)24/h6-8,10-17H,2-4H2,1H3.
What are the key properties of 3-hex-1-ynylperylene?
3-hex-1-ynylperylene has a molecular weight of 332.45 g/mol, XLogP of 7.28, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-1-ynylperylene is sourced from PubChem (CID 11013017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).