3-methylperylene;4-phenylbut-2-yn-1-ol

C31H24O — CID 174818616

IUPAC3-methylperylene;4-phenylbut-2-yn-1-ol
SMILESCc1ccc2c3cccc4cccc(c5cccc1c52)c43.OCC#CCc1ccccc1
InChIInChI=1S/C21H14.C10H10O/c1-13-11-12-19-17-9-3-6-14-5-2-8-16(20(14)17)18-10-4-7-15(13)21(18)19;11-9-5-4-8-10-6-2-1-3-7-10/h2-12H,1H3;1-3,6-7,11H,8-9H2
InChIKeyBIWZOOCUVDJEOX-UHFFFAOYSA-N
MW412.53 g/mol
LogP7.27
Rot. Bonds1

About 3-methylperylene;4-phenylbut-2-yn-1-ol

3-methylperylene;4-phenylbut-2-yn-1-ol (PubChem CID 174818616) has the molecular formula C31H24O and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-methylperylene;4-phenylbut-2-yn-1-ol.

Molecular Properties

Compound Name3-methylperylene;4-phenylbut-2-yn-1-ol
PubChem CID174818616
Molecular FormulaC31H24O
Molecular Weight412.53 g/mol
Exact Mass412.18
IUPAC Name3-methylperylene;4-phenylbut-2-yn-1-ol
SMILESCc1ccc2c3cccc4cccc(c5cccc1c52)c43.OCC#CCc1ccccc1
InChIInChI=1S/C21H14.C10H10O/c1-13-11-12-19-17-9-3-6-14-5-2-8-16(20(14)17)18-10-4-7-15(13)21(18)19;11-9-5-4-8-10-6-2-1-3-7-10/h2-12H,1H3;1-3,6-7,11H,8-9H2
InChIKeyBIWZOOCUVDJEOX-UHFFFAOYSA-N
XLogP7.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-methylperylene;4-phenylbut-2-yn-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methylperylene;4-phenylbut-2-yn-1-ol?
The IUPAC name of 3-methylperylene;4-phenylbut-2-yn-1-ol (CID 174818616) is 3-methylperylene;4-phenylbut-2-yn-1-ol.
What is the SMILES notation for 3-methylperylene;4-phenylbut-2-yn-1-ol?
The canonical SMILES for 3-methylperylene;4-phenylbut-2-yn-1-ol is Cc1ccc2c3cccc4cccc(c5cccc1c52)c43.OCC#CCc1ccccc1.
What is the InChIKey of 3-methylperylene;4-phenylbut-2-yn-1-ol?
The InChIKey is BIWZOOCUVDJEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14.C10H10O/c1-13-11-12-19-17-9-3-6-14-5-2-8-16(20(14)17)18-10-4-7-15(13)21(18)19;11-9-5-4-8-10-6-2-1-3-7-10/h2-12H,1H3;1-3,6-7,11H,8-9H2.
What are the key properties of 3-methylperylene;4-phenylbut-2-yn-1-ol?
3-methylperylene;4-phenylbut-2-yn-1-ol has a molecular weight of 412.53 g/mol, XLogP of 7.27, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylperylene;4-phenylbut-2-yn-1-ol is sourced from PubChem (CID 174818616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).