4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene

C31H32 — CID 100957953

IUPAC4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
SMILESCCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CC)cc3)cc2C)cc1
InChIInChI=1S/C31H32/c1-4-6-7-8-9-27-14-16-29(17-15-27)20-22-31-23-21-30(24-25(31)3)19-18-28-12-10-26(5-2)11-13-28/h10-17,21,23-24H,4-9H2,1-3H3
InChIKeyLNFSIDQJOVHABP-UHFFFAOYSA-N
MW404.60 g/mol
LogP7.48
Rot. Bonds6

About 4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene

4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene (PubChem CID 100957953) has the molecular formula C31H32 and a molecular weight of 404.60 g/mol. Its IUPAC name is 4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene.

Molecular Properties

Compound Name4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
PubChem CID100957953
Molecular FormulaC31H32
Molecular Weight404.60 g/mol
Exact Mass404.25
IUPAC Name4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
SMILESCCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CC)cc3)cc2C)cc1
InChIInChI=1S/C31H32/c1-4-6-7-8-9-27-14-16-29(17-15-27)20-22-31-23-21-30(24-25(31)3)19-18-28-12-10-26(5-2)11-13-28/h10-17,21,23-24H,4-9H2,1-3H3
InChIKeyLNFSIDQJOVHABP-UHFFFAOYSA-N
XLogP7.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 57.48
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

1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 100957951
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
1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene
CID 123495791
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
1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene
CID 101365692
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
2-ethyl-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912598

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene?
The IUPAC name of 4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene (CID 100957953) is 4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene.
What is the SMILES notation for 4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene?
The canonical SMILES for 4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene is CCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CC)cc3)cc2C)cc1.
What is the InChIKey of 4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene?
The InChIKey is LNFSIDQJOVHABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32/c1-4-6-7-8-9-27-14-16-29(17-15-27)20-22-31-23-21-30(24-25(31)3)19-18-28-12-10-26(5-2)11-13-28/h10-17,21,23-24H,4-9H2,1-3H3.
What are the key properties of 4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene?
4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene has a molecular weight of 404.60 g/mol, XLogP of 7.48, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene is sourced from PubChem (CID 100957953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).