2,6-dimethyl-1,5-bis(2-phenylethynyl)naphthalene

C28H20 — CID 169050462

IUPAC2,6-dimethyl-1,5-bis(2-phenylethynyl)naphthalene
SMILESCc1ccc2c(C#Cc3ccccc3)c(C)ccc2c1C#Cc1ccccc1
InChIInChI=1S/C28H20/c1-21-13-17-28-26(20-16-24-11-7-4-8-12-24)22(2)14-18-27(28)25(21)19-15-23-9-5-3-6-10-23/h3-14,17-18H,1-2H3
InChIKeyDJPQXVVFXJCXCL-UHFFFAOYSA-N
MW356.47 g/mol
LogP6.26
Rot. Bonds

About 2,6-dimethyl-1,5-bis(2-phenylethynyl)naphthalene

2,6-dimethyl-1,5-bis(2-phenylethynyl)naphthalene (PubChem CID 169050462) has the molecular formula C28H20 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2,6-dimethyl-1,5-bis(2-phenylethynyl)naphthalene.

Molecular Properties

Compound Name2,6-dimethyl-1,5-bis(2-phenylethynyl)naphthalene
PubChem CID169050462
Molecular FormulaC28H20
Molecular Weight356.47 g/mol
Exact Mass356.16
IUPAC Name2,6-dimethyl-1,5-bis(2-phenylethynyl)naphthalene
SMILESCc1ccc2c(C#Cc3ccccc3)c(C)ccc2c1C#Cc1ccccc1
InChIInChI=1S/C28H20/c1-21-13-17-28-26(20-16-24-11-7-4-8-12-24)22(2)14-18-27(28)25(21)19-15-23-9-5-3-6-10-23/h3-14,17-18H,1-2H3
InChIKeyDJPQXVVFXJCXCL-UHFFFAOYSA-N
XLogP6.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 56.26
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-tris[2-(2,6-dimethylphenyl)ethynyl]-2,4,6-tris(2-phenylethynyl)benzene
CID 101246235
1,4-dimethyl-2,3,5,6-tetrakis(2-phenylethynyl)benzene
CID 21461448
3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 71519456
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
2-methyl-1-[2-(2-methylnaphthalen-1-yl)ethynyl]naphthalene
CID 15355669
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
2,3,8,9-tetrakis(2-phenylethynyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7,9,11,13,15,17,19-decaene
CID 102474675
1,4-dimethoxy-9,10-bis(2-phenylethynyl)anthracene
CID 71421350
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
1,3,5-trifluoro-2,4,6-tris(2-phenylethynyl)benzene
CID 71374842

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-1,5-bis(2-phenylethynyl)naphthalene?
The IUPAC name of 2,6-dimethyl-1,5-bis(2-phenylethynyl)naphthalene (CID 169050462) is 2,6-dimethyl-1,5-bis(2-phenylethynyl)naphthalene.
What is the SMILES notation for 2,6-dimethyl-1,5-bis(2-phenylethynyl)naphthalene?
The canonical SMILES for 2,6-dimethyl-1,5-bis(2-phenylethynyl)naphthalene is Cc1ccc2c(C#Cc3ccccc3)c(C)ccc2c1C#Cc1ccccc1.
What is the InChIKey of 2,6-dimethyl-1,5-bis(2-phenylethynyl)naphthalene?
The InChIKey is DJPQXVVFXJCXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20/c1-21-13-17-28-26(20-16-24-11-7-4-8-12-24)22(2)14-18-27(28)25(21)19-15-23-9-5-3-6-10-23/h3-14,17-18H,1-2H3.
What are the key properties of 2,6-dimethyl-1,5-bis(2-phenylethynyl)naphthalene?
2,6-dimethyl-1,5-bis(2-phenylethynyl)naphthalene has a molecular weight of 356.47 g/mol, XLogP of 6.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-1,5-bis(2-phenylethynyl)naphthalene is sourced from PubChem (CID 169050462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).