3-octadec-1-ynylperylene

C38H44 — CID 102404974

IUPAC3-octadec-1-ynylperylene
SMILESCCCCCCCCCCCCCCCCC#Cc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C38H44/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-30-28-29-36-34-26-19-23-31-22-18-25-33(37(31)34)35-27-20-24-32(30)38(35)36/h18-20,22-29H,2-16H2,1H3
InChIKeyQRUFHMNASQEZQI-UHFFFAOYSA-N
MW500.77 g/mol
LogP11.96
Rot. Bonds14

About 3-octadec-1-ynylperylene

3-octadec-1-ynylperylene (PubChem CID 102404974) has the molecular formula C38H44 and a molecular weight of 500.77 g/mol. Its IUPAC name is 3-octadec-1-ynylperylene.

Molecular Properties

Compound Name3-octadec-1-ynylperylene
PubChem CID102404974
Molecular FormulaC38H44
Molecular Weight500.77 g/mol
Exact Mass500.34
IUPAC Name3-octadec-1-ynylperylene
SMILESCCCCCCCCCCCCCCCCC#Cc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C38H44/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-30-28-29-36-34-26-19-23-31-22-18-25-33(37(31)34)35-27-20-24-32(30)38(35)36/h18-20,22-29H,2-16H2,1H3
InChIKeyQRUFHMNASQEZQI-UHFFFAOYSA-N
XLogP11.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.77
LogP ≤ 511.96
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'}

Analyze 3-octadec-1-ynylperylene 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

3-hex-1-ynylperylene
CID 11013017
1-hex-1-ynylnaphthalene
CID 11769709
1,2-bis(oct-1-ynyl)benzene
CID 11087701
3-(3,3-dimethylbut-1-ynyl)perylene
CID 102420310
1-chloropentane;perylene
CID 174651563
butane;perylene
CID 159762170
6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione
CID 122533858
1,2-bis(oct-1-ynyl)dibenzothiophene
CID 138560177
2-methyl-4-perylen-3-ylbut-3-yn-2-ol
CID 10640466
1-fluoro-2-tridec-1-ynylbenzene
CID 162401723
1-hept-1-ynyl-2,3-dimethylbenzene
CID 146003227
1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene
CID 169050282

Frequently Asked Questions

What is the IUPAC name of 3-octadec-1-ynylperylene?
The IUPAC name of 3-octadec-1-ynylperylene (CID 102404974) is 3-octadec-1-ynylperylene.
What is the SMILES notation for 3-octadec-1-ynylperylene?
The canonical SMILES for 3-octadec-1-ynylperylene is CCCCCCCCCCCCCCCCC#Cc1ccc2c3cccc4cccc(c5cccc1c52)c43.
What is the InChIKey of 3-octadec-1-ynylperylene?
The InChIKey is QRUFHMNASQEZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-30-28-29-36-34-26-19-23-31-22-18-25-33(37(31)34)35-27-20-24-32(30)38(35)36/h18-20,22-29H,2-16H2,1H3.
What are the key properties of 3-octadec-1-ynylperylene?
3-octadec-1-ynylperylene has a molecular weight of 500.77 g/mol, XLogP of 11.96, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadec-1-ynylperylene is sourced from PubChem (CID 102404974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).