1-ethynyl-3-phenyl-1H-indene

C17H12 — CID 142456499

IUPAC1-ethynyl-3-phenyl-1H-indene
SMILESC#CC1C=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C17H12/c1-2-13-12-17(14-8-4-3-5-9-14)16-11-7-6-10-15(13)16/h1,3-13H
InChIKeyADWFDZIVZHHTKD-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.85
Rot. Bonds1

About 1-ethynyl-3-phenyl-1H-indene

1-ethynyl-3-phenyl-1H-indene (PubChem CID 142456499) has the molecular formula C17H12 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-ethynyl-3-phenyl-1H-indene.

Molecular Properties

Compound Name1-ethynyl-3-phenyl-1H-indene
PubChem CID142456499
Molecular FormulaC17H12
Molecular Weight216.28 g/mol
Exact Mass216.09
IUPAC Name1-ethynyl-3-phenyl-1H-indene
SMILESC#CC1C=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C17H12/c1-2-13-12-17(14-8-4-3-5-9-14)16-11-7-6-10-15(13)16/h1,3-13H
InChIKeyADWFDZIVZHHTKD-UHFFFAOYSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3-phenyl-1H-indene?
The IUPAC name of 1-ethynyl-3-phenyl-1H-indene (CID 142456499) is 1-ethynyl-3-phenyl-1H-indene.
What is the SMILES notation for 1-ethynyl-3-phenyl-1H-indene?
The canonical SMILES for 1-ethynyl-3-phenyl-1H-indene is C#CC1C=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-ethynyl-3-phenyl-1H-indene?
The InChIKey is ADWFDZIVZHHTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12/c1-2-13-12-17(14-8-4-3-5-9-14)16-11-7-6-10-15(13)16/h1,3-13H.
What are the key properties of 1-ethynyl-3-phenyl-1H-indene?
1-ethynyl-3-phenyl-1H-indene has a molecular weight of 216.28 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3-phenyl-1H-indene is sourced from PubChem (CID 142456499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).