1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene

C32H34 — CID 123495791

IUPAC1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene
SMILESCCCCc1ccc(C#Cc2cc(C)c(C#Cc3ccc(CCCC)cc3)cc2C)cc1
InChIInChI=1S/C32H34/c1-5-7-9-27-11-15-29(16-12-27)19-21-31-23-26(4)32(24-25(31)3)22-20-30-17-13-28(14-18-30)10-8-6-2/h11-18,23-24H,5-10H2,1-4H3
InChIKeyRGZUKTWIDSBGEV-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.79
Rot. Bonds6

About 1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene

1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene (PubChem CID 123495791) has the molecular formula C32H34 and a molecular weight of 418.62 g/mol. Its IUPAC name is 1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene.

Molecular Properties

Compound Name1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene
PubChem CID123495791
Molecular FormulaC32H34
Molecular Weight418.62 g/mol
Exact Mass418.27
IUPAC Name1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene
SMILESCCCCc1ccc(C#Cc2cc(C)c(C#Cc3ccc(CCCC)cc3)cc2C)cc1
InChIInChI=1S/C32H34/c1-5-7-9-27-11-15-29(16-12-27)19-21-31-23-26(4)32(24-25(31)3)22-20-30-17-13-28(14-18-30)10-8-6-2/h11-18,23-24H,5-10H2,1-4H3
InChIKeyRGZUKTWIDSBGEV-UHFFFAOYSA-N
XLogP7.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.79
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-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 100957938
1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 100957951
1,4-bis[2-(4-butylphenyl)ethynyl]-2-methylnaphthalene
CID 123720306
4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
CID 100957953
1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112213
4-[2-(4-fluorophenyl)ethynyl]-2-methyl-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 100957955
6,7,14,15,22,23-hexakis[2-(4-dodecylphenyl)ethynyl]tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne
CID 101477743
4-[2-(4-fluorophenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
CID 100957948
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene
CID 101400552
1-butyl-4-[2-(2-chlorophenyl)ethynyl]benzene
CID 102218945
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene?
The IUPAC name of 1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene (CID 123495791) is 1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene.
What is the SMILES notation for 1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene?
The canonical SMILES for 1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene is CCCCc1ccc(C#Cc2cc(C)c(C#Cc3ccc(CCCC)cc3)cc2C)cc1.
What is the InChIKey of 1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene?
The InChIKey is RGZUKTWIDSBGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34/c1-5-7-9-27-11-15-29(16-12-27)19-21-31-23-26(4)32(24-25(31)3)22-20-30-17-13-28(14-18-30)10-8-6-2/h11-18,23-24H,5-10H2,1-4H3.
What are the key properties of 1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene?
1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene has a molecular weight of 418.62 g/mol, XLogP of 7.79, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene is sourced from PubChem (CID 123495791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).