1,3-diethynylnaphthalene

C14H8 — CID 139963204

IUPAC1,3-diethynylnaphthalene
SMILESC#Cc1cc(C#C)c2ccccc2c1
InChIInChI=1S/C14H8/c1-3-11-9-12(4-2)14-8-6-5-7-13(14)10-11/h1-2,5-10H
InChIKeyOBCVNKBZBIQTIE-UHFFFAOYSA-N
MW176.22 g/mol
LogP2.80
Rot. Bonds

About 1,3-diethynylnaphthalene

1,3-diethynylnaphthalene (PubChem CID 139963204) has the molecular formula C14H8 and a molecular weight of 176.22 g/mol. Its IUPAC name is 1,3-diethynylnaphthalene.

Molecular Properties

Compound Name1,3-diethynylnaphthalene
PubChem CID139963204
Molecular FormulaC14H8
Molecular Weight176.22 g/mol
Exact Mass176.06
IUPAC Name1,3-diethynylnaphthalene
SMILESC#Cc1cc(C#C)c2ccccc2c1
InChIInChI=1S/C14H8/c1-3-11-9-12(4-2)14-8-6-5-7-13(14)10-11/h1-2,5-10H
InChIKeyOBCVNKBZBIQTIE-UHFFFAOYSA-N
XLogP2.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-triethynylnaphthalene
CID 139963259
S-(4-ethynylnaphthalen-2-yl)thiohydroxylamine
CID 175457415
5-(5,7-diethynylnaphthalen-1-yl)-1,3-diethynylnaphthalene
CID 139963218
(4-ethynylnaphthalen-2-yl)-trimethylsilane
CID 162499389
1,2,3-triethynylnaphthalene
CID 139963288
benzene;9-ethynylanthracene
CID 161110556
12-ethynylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 102419347
6-ethynyl-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 10018263
6-ethynyl-1-methylnaphthalene
CID 157097712
CID 174880137
CID 174880137
5-ethynyl-1,10-phenanthroline
CID 10703368
4-ethynyl-1-(4-ethynyl-2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 139963291

Frequently Asked Questions

What is the IUPAC name of 1,3-diethynylnaphthalene?
The IUPAC name of 1,3-diethynylnaphthalene (CID 139963204) is 1,3-diethynylnaphthalene.
What is the SMILES notation for 1,3-diethynylnaphthalene?
The canonical SMILES for 1,3-diethynylnaphthalene is C#Cc1cc(C#C)c2ccccc2c1.
What is the InChIKey of 1,3-diethynylnaphthalene?
The InChIKey is OBCVNKBZBIQTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8/c1-3-11-9-12(4-2)14-8-6-5-7-13(14)10-11/h1-2,5-10H.
What are the key properties of 1,3-diethynylnaphthalene?
1,3-diethynylnaphthalene has a molecular weight of 176.22 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethynylnaphthalene is sourced from PubChem (CID 139963204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).