1,1-dimethyl-4-(2-methylphenyl)-6-(2-phenylethynyl)-2H-naphthalene

C27H24 — CID 57266728

IUPAC1,1-dimethyl-4-(2-methylphenyl)-6-(2-phenylethynyl)-2H-naphthalene
SMILESCc1ccccc1C1=CCC(C)(C)c2ccc(C#Cc3ccccc3)cc21
InChIInChI=1S/C27H24/c1-20-9-7-8-12-23(20)24-17-18-27(2,3)26-16-15-22(19-25(24)26)14-13-21-10-5-4-6-11-21/h4-12,15-17,19H,18H2,1-3H3
InChIKeyVYNCSILPOXKSEN-UHFFFAOYSA-N
MW348.49 g/mol
LogP6.51
Rot. Bonds1

About 1,1-dimethyl-4-(2-methylphenyl)-6-(2-phenylethynyl)-2H-naphthalene

1,1-dimethyl-4-(2-methylphenyl)-6-(2-phenylethynyl)-2H-naphthalene (PubChem CID 57266728) has the molecular formula C27H24 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1,1-dimethyl-4-(2-methylphenyl)-6-(2-phenylethynyl)-2H-naphthalene.

Molecular Properties

Compound Name1,1-dimethyl-4-(2-methylphenyl)-6-(2-phenylethynyl)-2H-naphthalene
PubChem CID57266728
Molecular FormulaC27H24
Molecular Weight348.49 g/mol
Exact Mass348.19
IUPAC Name1,1-dimethyl-4-(2-methylphenyl)-6-(2-phenylethynyl)-2H-naphthalene
SMILESCc1ccccc1C1=CCC(C)(C)c2ccc(C#Cc3ccccc3)cc21
InChIInChI=1S/C27H24/c1-20-9-7-8-12-23(20)24-17-18-27(2,3)26-16-15-22(19-25(24)26)14-13-21-10-5-4-6-11-21/h4-12,15-17,19H,18H2,1-3H3
InChIKeyVYNCSILPOXKSEN-UHFFFAOYSA-N
XLogP6.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 56.51
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 1,1-dimethyl-4-(2-methylphenyl)-6-(2-phenylethynyl)-2H-naphthalene?
The IUPAC name of 1,1-dimethyl-4-(2-methylphenyl)-6-(2-phenylethynyl)-2H-naphthalene (CID 57266728) is 1,1-dimethyl-4-(2-methylphenyl)-6-(2-phenylethynyl)-2H-naphthalene.
What is the SMILES notation for 1,1-dimethyl-4-(2-methylphenyl)-6-(2-phenylethynyl)-2H-naphthalene?
The canonical SMILES for 1,1-dimethyl-4-(2-methylphenyl)-6-(2-phenylethynyl)-2H-naphthalene is Cc1ccccc1C1=CCC(C)(C)c2ccc(C#Cc3ccccc3)cc21.
What is the InChIKey of 1,1-dimethyl-4-(2-methylphenyl)-6-(2-phenylethynyl)-2H-naphthalene?
The InChIKey is VYNCSILPOXKSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24/c1-20-9-7-8-12-23(20)24-17-18-27(2,3)26-16-15-22(19-25(24)26)14-13-21-10-5-4-6-11-21/h4-12,15-17,19H,18H2,1-3H3.
What are the key properties of 1,1-dimethyl-4-(2-methylphenyl)-6-(2-phenylethynyl)-2H-naphthalene?
1,1-dimethyl-4-(2-methylphenyl)-6-(2-phenylethynyl)-2H-naphthalene has a molecular weight of 348.49 g/mol, XLogP of 6.51, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4-(2-methylphenyl)-6-(2-phenylethynyl)-2H-naphthalene is sourced from PubChem (CID 57266728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).