1-[2-(4-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene

C28H26 — CID 100957938

IUPAC1-[2-(4-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
SMILESCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(C)cc3)cc2C)cc1
InChIInChI=1S/C28H26/c1-4-5-6-24-11-13-26(14-12-24)17-19-28-20-18-27(21-23(28)3)16-15-25-9-7-22(2)8-10-25/h7-14,18,20-21H,4-6H2,1-3H3
InChIKeyZRYLADICFMQUTP-UHFFFAOYSA-N
MW362.52 g/mol
LogP6.45
Rot. Bonds3

About 1-[2-(4-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene

1-[2-(4-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene (PubChem CID 100957938) has the molecular formula C28H26 and a molecular weight of 362.52 g/mol. Its IUPAC name is 1-[2-(4-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-[2-(4-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
PubChem CID100957938
Molecular FormulaC28H26
Molecular Weight362.52 g/mol
Exact Mass362.20
IUPAC Name1-[2-(4-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
SMILESCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(C)cc3)cc2C)cc1
InChIInChI=1S/C28H26/c1-4-5-6-24-11-13-26(14-12-24)17-19-28-20-18-27(21-23(28)3)16-15-25-9-7-22(2)8-10-25/h7-14,18,20-21H,4-6H2,1-3H3
InChIKeyZRYLADICFMQUTP-UHFFFAOYSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 56.45
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-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 100957951
1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene
CID 123495791
4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
CID 100957953
4-[2-(4-fluorophenyl)ethynyl]-2-methyl-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 100957955
4-[2-(4-fluorophenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
CID 100957948
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 54074028
1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112213
1,3-difluoro-2-isothiocyanato-5-[2-[2-methyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 102582576
2,4-dimethyl-1-[2-(4-methylphenyl)ethynyl]benzene;1-[2-(4-ethylphenyl)ethynyl]-2,4-dimethylbenzene
CID 158296087
2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112514
4-[2-(4-butylphenyl)ethynyl]-2-(cyclopenten-1-yl)-1-[2-(4-methylphenyl)ethynyl]benzene
CID 159592595

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene?
The IUPAC name of 1-[2-(4-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene (CID 100957938) is 1-[2-(4-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-[2-(4-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene?
The canonical SMILES for 1-[2-(4-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene is CCCCc1ccc(C#Cc2ccc(C#Cc3ccc(C)cc3)cc2C)cc1.
What is the InChIKey of 1-[2-(4-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene?
The InChIKey is ZRYLADICFMQUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26/c1-4-5-6-24-11-13-26(14-12-24)17-19-28-20-18-27(21-23(28)3)16-15-25-9-7-22(2)8-10-25/h7-14,18,20-21H,4-6H2,1-3H3.
What are the key properties of 1-[2-(4-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene?
1-[2-(4-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene has a molecular weight of 362.52 g/mol, XLogP of 6.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 100957938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).