1,8-bis(2-phenylethynyl)naphthalene

C26H16 — CID 11609585

IUPAC1,8-bis(2-phenylethynyl)naphthalene
SMILESC(#Cc1cccc2cccc(C#Cc3ccccc3)c12)c1ccccc1
InChIInChI=1S/C26H16/c1-3-9-21(10-4-1)17-19-24-15-7-13-23-14-8-16-25(26(23)24)20-18-22-11-5-2-6-12-22/h1-16H
InChIKeyVUWXIJSTGVLREH-UHFFFAOYSA-N
MW328.41 g/mol
LogP5.64
Rot. Bonds

About 1,8-bis(2-phenylethynyl)naphthalene

1,8-bis(2-phenylethynyl)naphthalene (PubChem CID 11609585) has the molecular formula C26H16 and a molecular weight of 328.41 g/mol. Its IUPAC name is 1,8-bis(2-phenylethynyl)naphthalene.

Molecular Properties

Compound Name1,8-bis(2-phenylethynyl)naphthalene
PubChem CID11609585
Molecular FormulaC26H16
Molecular Weight328.41 g/mol
Exact Mass328.13
IUPAC Name1,8-bis(2-phenylethynyl)naphthalene
SMILESC(#Cc1cccc2cccc(C#Cc3ccccc3)c12)c1ccccc1
InChIInChI=1S/C26H16/c1-3-9-21(10-4-1)17-19-24-15-7-13-23-14-8-16-25(26(23)24)20-18-22-11-5-2-6-12-22/h1-16H
InChIKeyVUWXIJSTGVLREH-UHFFFAOYSA-N
XLogP5.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.41
LogP ≤ 55.64
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 1,8-bis(2-phenylethynyl)naphthalene?
The IUPAC name of 1,8-bis(2-phenylethynyl)naphthalene (CID 11609585) is 1,8-bis(2-phenylethynyl)naphthalene.
What is the SMILES notation for 1,8-bis(2-phenylethynyl)naphthalene?
The canonical SMILES for 1,8-bis(2-phenylethynyl)naphthalene is C(#Cc1cccc2cccc(C#Cc3ccccc3)c12)c1ccccc1.
What is the InChIKey of 1,8-bis(2-phenylethynyl)naphthalene?
The InChIKey is VUWXIJSTGVLREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16/c1-3-9-21(10-4-1)17-19-24-15-7-13-23-14-8-16-25(26(23)24)20-18-22-11-5-2-6-12-22/h1-16H.
What are the key properties of 1,8-bis(2-phenylethynyl)naphthalene?
1,8-bis(2-phenylethynyl)naphthalene has a molecular weight of 328.41 g/mol, XLogP of 5.64, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(2-phenylethynyl)naphthalene is sourced from PubChem (CID 11609585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).