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

C35H34 — CID 123720306

IUPAC1,4-bis[2-(4-butylphenyl)ethynyl]-2-methylnaphthalene
SMILESCCCCc1ccc(C#Cc2cc(C)c(C#Cc3ccc(CCCC)cc3)c3ccccc23)cc1
InChIInChI=1S/C35H34/c1-4-6-10-28-14-18-30(19-15-28)22-24-32-26-27(3)33(35-13-9-8-12-34(32)35)25-23-31-20-16-29(17-21-31)11-7-5-2/h8-9,12-21,26H,4-7,10-11H2,1-3H3
InChIKeyBETWQYRZUSVIBA-UHFFFAOYSA-N
MW454.66 g/mol
LogP8.63
Rot. Bonds6

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

1,4-bis[2-(4-butylphenyl)ethynyl]-2-methylnaphthalene (PubChem CID 123720306) has the molecular formula C35H34 and a molecular weight of 454.66 g/mol. Its IUPAC name is 1,4-bis[2-(4-butylphenyl)ethynyl]-2-methylnaphthalene.

Molecular Properties

Compound Name1,4-bis[2-(4-butylphenyl)ethynyl]-2-methylnaphthalene
PubChem CID123720306
Molecular FormulaC35H34
Molecular Weight454.66 g/mol
Exact Mass454.27
IUPAC Name1,4-bis[2-(4-butylphenyl)ethynyl]-2-methylnaphthalene
SMILESCCCCc1ccc(C#Cc2cc(C)c(C#Cc3ccc(CCCC)cc3)c3ccccc23)cc1
InChIInChI=1S/C35H34/c1-4-6-10-28-14-18-30(19-15-28)22-24-32-26-27(3)33(35-13-9-8-12-34(32)35)25-23-31-20-16-29(17-21-31)11-7-5-2/h8-9,12-21,26H,4-7,10-11H2,1-3H3
InChIKeyBETWQYRZUSVIBA-UHFFFAOYSA-N
XLogP8.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 58.63
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

1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene
CID 123495791
9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene
CID 102359102
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1-butyl-4-[2-(2-chlorophenyl)ethynyl]benzene
CID 102218945
1-[2-(4-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 100957938
1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene
CID 169050282
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
5,7,12,14-tetrakis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene
CID 140759353
1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112213
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-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 100957951
1,4-bis[2-(4-butyl-2-ethylphenyl)ethynyl]naphthalene
CID 123820395

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2-(4-butylphenyl)ethynyl]-2-methylnaphthalene?
The IUPAC name of 1,4-bis[2-(4-butylphenyl)ethynyl]-2-methylnaphthalene (CID 123720306) is 1,4-bis[2-(4-butylphenyl)ethynyl]-2-methylnaphthalene.
What is the SMILES notation for 1,4-bis[2-(4-butylphenyl)ethynyl]-2-methylnaphthalene?
The canonical SMILES for 1,4-bis[2-(4-butylphenyl)ethynyl]-2-methylnaphthalene is CCCCc1ccc(C#Cc2cc(C)c(C#Cc3ccc(CCCC)cc3)c3ccccc23)cc1.
What is the InChIKey of 1,4-bis[2-(4-butylphenyl)ethynyl]-2-methylnaphthalene?
The InChIKey is BETWQYRZUSVIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34/c1-4-6-10-28-14-18-30(19-15-28)22-24-32-26-27(3)33(35-13-9-8-12-34(32)35)25-23-31-20-16-29(17-21-31)11-7-5-2/h8-9,12-21,26H,4-7,10-11H2,1-3H3.
What are the key properties of 1,4-bis[2-(4-butylphenyl)ethynyl]-2-methylnaphthalene?
1,4-bis[2-(4-butylphenyl)ethynyl]-2-methylnaphthalene has a molecular weight of 454.66 g/mol, XLogP of 8.63, 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-methylnaphthalene is sourced from PubChem (CID 123720306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).