1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene

C32H34 — CID 100957951

IUPAC1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
SMILESCCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCC)cc3)cc2C)cc1
InChIInChI=1S/C32H34/c1-4-6-7-8-10-28-13-17-30(18-14-28)21-23-32-24-22-31(25-26(32)3)20-19-29-15-11-27(9-5-2)12-16-29/h11-18,22,24-25H,4-10H2,1-3H3
InChIKeyGDGUPRKCHKYURH-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.87
Rot. Bonds7

About 1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene

1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene (PubChem CID 100957951) has the molecular formula C32H34 and a molecular weight of 418.62 g/mol. Its IUPAC name is 1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
PubChem CID100957951
Molecular FormulaC32H34
Molecular Weight418.62 g/mol
Exact Mass418.27
IUPAC Name1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
SMILESCCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCC)cc3)cc2C)cc1
InChIInChI=1S/C32H34/c1-4-6-7-8-10-28-13-17-30(18-14-28)21-23-32-24-22-31(25-26(32)3)20-19-29-15-11-27(9-5-2)12-16-29/h11-18,22,24-25H,4-10H2,1-3H3
InChIKeyGDGUPRKCHKYURH-UHFFFAOYSA-N
XLogP7.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
CID 100957953
4-[2-(4-fluorophenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
CID 100957948
4-[2-(4-fluorophenyl)ethynyl]-2-methyl-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 100957955
1-[2-(4-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 100957938
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene
CID 123495791
2-cyclopropyl-4-[2-(4-hexylphenyl)ethynyl]-1-[2-(4-propylphenyl)ethynyl]benzene
CID 123401567
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
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
1,3-difluoro-2-isothiocyanato-5-[2-[2-methyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 102582576
2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 54074028

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene?
The IUPAC name of 1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene (CID 100957951) is 1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene?
The canonical SMILES for 1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene is CCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCC)cc3)cc2C)cc1.
What is the InChIKey of 1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene?
The InChIKey is GDGUPRKCHKYURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34/c1-4-6-7-8-10-28-13-17-30(18-14-28)21-23-32-24-22-31(25-26(32)3)20-19-29-15-11-27(9-5-2)12-16-29/h11-18,22,24-25H,4-10H2,1-3H3.
What are the key properties of 1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene?
1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene has a molecular weight of 418.62 g/mol, XLogP of 7.87, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene is sourced from PubChem (CID 100957951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).