1,8-bis(ethynyl)naphthalene

C14H6-2 — CID 58250679

IUPAC1,8-bis(ethynyl)naphthalene
SMILES[C-]#Cc1cccc2cccc(C#[C-])c12
InChIInChI=1S/C14H6/c1-3-11-7-5-9-13-10-6-8-12(4-2)14(11)13/h5-10H/q-2
InChIKeyYJKLYUCFBCEGER-UHFFFAOYSA-N
MW174.20 g/mol
LogP2.72
Rot. Bonds

About 1,8-bis(ethynyl)naphthalene

1,8-bis(ethynyl)naphthalene (PubChem CID 58250679) has the molecular formula C14H6-2 and a molecular weight of 174.20 g/mol. Its IUPAC name is 1,8-bis(ethynyl)naphthalene.

Molecular Properties

Compound Name1,8-bis(ethynyl)naphthalene
PubChem CID58250679
Molecular FormulaC14H6-2
Molecular Weight174.20 g/mol
Exact Mass174.05
IUPAC Name1,8-bis(ethynyl)naphthalene
SMILES[C-]#Cc1cccc2cccc(C#[C-])c12
InChIInChI=1S/C14H6/c1-3-11-7-5-9-13-10-6-8-12(4-2)14(11)13/h5-10H/q-2
InChIKeyYJKLYUCFBCEGER-UHFFFAOYSA-N
XLogP2.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,8-bis(ethynyl)naphthalene?
The IUPAC name of 1,8-bis(ethynyl)naphthalene (CID 58250679) is 1,8-bis(ethynyl)naphthalene.
What is the SMILES notation for 1,8-bis(ethynyl)naphthalene?
The canonical SMILES for 1,8-bis(ethynyl)naphthalene is [C-]#Cc1cccc2cccc(C#[C-])c12.
What is the InChIKey of 1,8-bis(ethynyl)naphthalene?
The InChIKey is YJKLYUCFBCEGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6/c1-3-11-7-5-9-13-10-6-8-12(4-2)14(11)13/h5-10H/q-2.
What are the key properties of 1,8-bis(ethynyl)naphthalene?
1,8-bis(ethynyl)naphthalene has a molecular weight of 174.20 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(ethynyl)naphthalene is sourced from PubChem (CID 58250679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).