1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-methylphenyl)benzene

C27H24 — CID 18940042

IUPAC1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-methylphenyl)benzene
SMILESCCCC#CCc1ccc(C#Cc2ccc(-c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C27H24/c1-3-4-5-6-7-23-10-12-24(13-11-23)14-15-25-16-20-27(21-17-25)26-18-8-22(2)9-19-26/h8-13,16-21H,3-4,7H2,1-2H3
InChIKeyHHQXZSKRCJKDMJ-UHFFFAOYSA-N
MW348.49 g/mol
LogP6.41
Rot. Bonds3

About 1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-methylphenyl)benzene

1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-methylphenyl)benzene (PubChem CID 18940042) has the molecular formula C27H24 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-methylphenyl)benzene.

Molecular Properties

Compound Name1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-methylphenyl)benzene
PubChem CID18940042
Molecular FormulaC27H24
Molecular Weight348.49 g/mol
Exact Mass348.19
IUPAC Name1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-methylphenyl)benzene
SMILESCCCC#CCc1ccc(C#Cc2ccc(-c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C27H24/c1-3-4-5-6-7-23-10-12-24(13-11-23)14-15-25-16-20-27(21-17-25)26-18-8-22(2)9-19-26/h8-13,16-21H,3-4,7H2,1-2H3
InChIKeyHHQXZSKRCJKDMJ-UHFFFAOYSA-N
XLogP6.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 56.41
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-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-methylphenyl)benzene?
The IUPAC name of 1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-methylphenyl)benzene (CID 18940042) is 1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-methylphenyl)benzene.
What is the SMILES notation for 1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-methylphenyl)benzene?
The canonical SMILES for 1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-methylphenyl)benzene is CCCC#CCc1ccc(C#Cc2ccc(-c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-methylphenyl)benzene?
The InChIKey is HHQXZSKRCJKDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24/c1-3-4-5-6-7-23-10-12-24(13-11-23)14-15-25-16-20-27(21-17-25)26-18-8-22(2)9-19-26/h8-13,16-21H,3-4,7H2,1-2H3.
What are the key properties of 1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-methylphenyl)benzene?
1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-methylphenyl)benzene has a molecular weight of 348.49 g/mol, XLogP of 6.41, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-methylphenyl)benzene is sourced from PubChem (CID 18940042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).