9-but-1-ynyl-10-ethylphenanthrene

C20H18 — CID 53427875

IUPAC9-but-1-ynyl-10-ethylphenanthrene
SMILESCCC#Cc1c(CC)c2ccccc2c2ccccc12
InChIInChI=1S/C20H18/c1-3-5-10-16-15(4-2)17-11-6-7-13-19(17)20-14-9-8-12-18(16)20/h6-9,11-14H,3-4H2,1-2H3
InChIKeyOLPRADHJTIMKOD-UHFFFAOYSA-N
MW258.36 g/mol
LogP5.32
Rot. Bonds1

About 9-but-1-ynyl-10-ethylphenanthrene

9-but-1-ynyl-10-ethylphenanthrene (PubChem CID 53427875) has the molecular formula C20H18 and a molecular weight of 258.36 g/mol. Its IUPAC name is 9-but-1-ynyl-10-ethylphenanthrene.

Molecular Properties

Compound Name9-but-1-ynyl-10-ethylphenanthrene
PubChem CID53427875
Molecular FormulaC20H18
Molecular Weight258.36 g/mol
Exact Mass258.14
IUPAC Name9-but-1-ynyl-10-ethylphenanthrene
SMILESCCC#Cc1c(CC)c2ccccc2c2ccccc12
InChIInChI=1S/C20H18/c1-3-5-10-16-15(4-2)17-11-6-7-13-19(17)20-14-9-8-12-18(16)20/h6-9,11-14H,3-4H2,1-2H3
InChIKeyOLPRADHJTIMKOD-UHFFFAOYSA-N
XLogP5.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.36
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-but-1-ynyl-10-ethylphenanthrene?
The IUPAC name of 9-but-1-ynyl-10-ethylphenanthrene (CID 53427875) is 9-but-1-ynyl-10-ethylphenanthrene.
What is the SMILES notation for 9-but-1-ynyl-10-ethylphenanthrene?
The canonical SMILES for 9-but-1-ynyl-10-ethylphenanthrene is CCC#Cc1c(CC)c2ccccc2c2ccccc12.
What is the InChIKey of 9-but-1-ynyl-10-ethylphenanthrene?
The InChIKey is OLPRADHJTIMKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18/c1-3-5-10-16-15(4-2)17-11-6-7-13-19(17)20-14-9-8-12-18(16)20/h6-9,11-14H,3-4H2,1-2H3.
What are the key properties of 9-but-1-ynyl-10-ethylphenanthrene?
9-but-1-ynyl-10-ethylphenanthrene has a molecular weight of 258.36 g/mol, XLogP of 5.32, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-but-1-ynyl-10-ethylphenanthrene is sourced from PubChem (CID 53427875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).