5-(5,7-diethynylnaphthalen-1-yl)-1,3-diethynylnaphthalene

C28H14 — CID 139963218

IUPAC5-(5,7-diethynylnaphthalen-1-yl)-1,3-diethynylnaphthalene
SMILESC#Cc1cc(C#C)c2cccc(-c3cccc4c(C#C)cc(C#C)cc34)c2c1
InChIInChI=1S/C28H14/c1-5-19-15-21(7-3)23-11-9-13-25(27(23)17-19)26-14-10-12-24-22(8-4)16-20(6-2)18-28(24)26/h1-4,9-18H
InChIKeyODRGHMDDTJQVNX-UHFFFAOYSA-N
MW350.42 g/mol
LogP5.59
Rot. Bonds1

About 5-(5,7-diethynylnaphthalen-1-yl)-1,3-diethynylnaphthalene

5-(5,7-diethynylnaphthalen-1-yl)-1,3-diethynylnaphthalene (PubChem CID 139963218) has the molecular formula C28H14 and a molecular weight of 350.42 g/mol. Its IUPAC name is 5-(5,7-diethynylnaphthalen-1-yl)-1,3-diethynylnaphthalene.

Molecular Properties

Compound Name5-(5,7-diethynylnaphthalen-1-yl)-1,3-diethynylnaphthalene
PubChem CID139963218
Molecular FormulaC28H14
Molecular Weight350.42 g/mol
Exact Mass350.11
IUPAC Name5-(5,7-diethynylnaphthalen-1-yl)-1,3-diethynylnaphthalene
SMILESC#Cc1cc(C#C)c2cccc(-c3cccc4c(C#C)cc(C#C)cc34)c2c1
InChIInChI=1S/C28H14/c1-5-19-15-21(7-3)23-11-9-13-25(27(23)17-19)26-14-10-12-24-22(8-4)16-20(6-2)18-28(24)26/h1-4,9-18H
InChIKeyODRGHMDDTJQVNX-UHFFFAOYSA-N
XLogP5.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.42
LogP ≤ 55.59
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
1,3-diethynylnaphthalene
CID 139963204
1-(5,7-diethynylnaphthalen-1-yl)-3-[3-(5,7-diethynylnaphthalen-1-yl)-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane
CID 91026070
1-ethynyl-5-phenylnaphthalene
CID 162499401
4-ethynyl-1-(4-ethynyl-2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 139963291
2,4,6-triethynyl-N-methylaniline
CID 87452039
1-(2-phenylethynyl)-5-[5-(2-phenylethynyl)naphthalen-1-yl]naphthalene
CID 139963297
1-ethynyl-5-fluoronaphthalene
CID 86094759
1-ethynyl-3,5-bis(2-phenylphenyl)benzene
CID 156748515
5-ethynyl-1,10-phenanthroline
CID 10703368
2,5,8,11,20-pentaethynylhexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene
CID 25192309
4,9-diethynyl-31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2(36),3,5,7,9,11(35),12,14,16(34),17,19,21(33),22(32),23,25,27(31),28-octadecaene
CID 170074140

Frequently Asked Questions

What is the IUPAC name of 5-(5,7-diethynylnaphthalen-1-yl)-1,3-diethynylnaphthalene?
The IUPAC name of 5-(5,7-diethynylnaphthalen-1-yl)-1,3-diethynylnaphthalene (CID 139963218) is 5-(5,7-diethynylnaphthalen-1-yl)-1,3-diethynylnaphthalene.
What is the SMILES notation for 5-(5,7-diethynylnaphthalen-1-yl)-1,3-diethynylnaphthalene?
The canonical SMILES for 5-(5,7-diethynylnaphthalen-1-yl)-1,3-diethynylnaphthalene is C#Cc1cc(C#C)c2cccc(-c3cccc4c(C#C)cc(C#C)cc34)c2c1.
What is the InChIKey of 5-(5,7-diethynylnaphthalen-1-yl)-1,3-diethynylnaphthalene?
The InChIKey is ODRGHMDDTJQVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14/c1-5-19-15-21(7-3)23-11-9-13-25(27(23)17-19)26-14-10-12-24-22(8-4)16-20(6-2)18-28(24)26/h1-4,9-18H.
What are the key properties of 5-(5,7-diethynylnaphthalen-1-yl)-1,3-diethynylnaphthalene?
5-(5,7-diethynylnaphthalen-1-yl)-1,3-diethynylnaphthalene has a molecular weight of 350.42 g/mol, XLogP of 5.59, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,7-diethynylnaphthalen-1-yl)-1,3-diethynylnaphthalene is sourced from PubChem (CID 139963218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).