1-methyl-4-[4-[2-(4-oct-5-ynylphenyl)ethynyl]phenyl]benzene

C29H28 — CID 22373164

IUPAC1-methyl-4-[4-[2-(4-oct-5-ynylphenyl)ethynyl]phenyl]benzene
SMILESCCC#CCCCCc1ccc(C#Cc2ccc(-c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C29H28/c1-3-4-5-6-7-8-9-25-12-14-26(15-13-25)16-17-27-18-22-29(23-19-27)28-20-10-24(2)11-21-28/h10-15,18-23H,3,6-9H2,1-2H3
InChIKeyUNAKHNRFGDJVBM-UHFFFAOYSA-N
MW376.54 g/mol
LogP7.19
Rot. Bonds5

About 1-methyl-4-[4-[2-(4-oct-5-ynylphenyl)ethynyl]phenyl]benzene

1-methyl-4-[4-[2-(4-oct-5-ynylphenyl)ethynyl]phenyl]benzene (PubChem CID 22373164) has the molecular formula C29H28 and a molecular weight of 376.54 g/mol. Its IUPAC name is 1-methyl-4-[4-[2-(4-oct-5-ynylphenyl)ethynyl]phenyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[4-[2-(4-oct-5-ynylphenyl)ethynyl]phenyl]benzene
PubChem CID22373164
Molecular FormulaC29H28
Molecular Weight376.54 g/mol
Exact Mass376.22
IUPAC Name1-methyl-4-[4-[2-(4-oct-5-ynylphenyl)ethynyl]phenyl]benzene
SMILESCCC#CCCCCc1ccc(C#Cc2ccc(-c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C29H28/c1-3-4-5-6-7-8-9-25-12-14-26(15-13-25)16-17-27-18-22-29(23-19-27)28-20-10-24(2)11-21-28/h10-15,18-23H,3,6-9H2,1-2H3
InChIKeyUNAKHNRFGDJVBM-UHFFFAOYSA-N
XLogP7.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 57.19
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-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-methylphenyl)benzene
CID 18940042
1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene
CID 139767054
1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-propylphenyl)benzene
CID 18940037
1-[2-[4-[(E)-hex-3-enyl]phenyl]ethynyl]-4-(4-methylphenyl)benzene
CID 139764861
1-butyl-4-but-1-ynylbenzene
CID 173385360
1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 14439222
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-hept-2-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 18940096
1-hex-5-enyl-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 139764887
1-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]benzene
CID 4174966
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[2-(4-oct-5-ynylphenyl)ethynyl]phenyl]benzene?
The IUPAC name of 1-methyl-4-[4-[2-(4-oct-5-ynylphenyl)ethynyl]phenyl]benzene (CID 22373164) is 1-methyl-4-[4-[2-(4-oct-5-ynylphenyl)ethynyl]phenyl]benzene.
What is the SMILES notation for 1-methyl-4-[4-[2-(4-oct-5-ynylphenyl)ethynyl]phenyl]benzene?
The canonical SMILES for 1-methyl-4-[4-[2-(4-oct-5-ynylphenyl)ethynyl]phenyl]benzene is CCC#CCCCCc1ccc(C#Cc2ccc(-c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 1-methyl-4-[4-[2-(4-oct-5-ynylphenyl)ethynyl]phenyl]benzene?
The InChIKey is UNAKHNRFGDJVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28/c1-3-4-5-6-7-8-9-25-12-14-26(15-13-25)16-17-27-18-22-29(23-19-27)28-20-10-24(2)11-21-28/h10-15,18-23H,3,6-9H2,1-2H3.
What are the key properties of 1-methyl-4-[4-[2-(4-oct-5-ynylphenyl)ethynyl]phenyl]benzene?
1-methyl-4-[4-[2-(4-oct-5-ynylphenyl)ethynyl]phenyl]benzene has a molecular weight of 376.54 g/mol, XLogP of 7.19, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[2-(4-oct-5-ynylphenyl)ethynyl]phenyl]benzene is sourced from PubChem (CID 22373164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).