1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene

C32H22 — CID 25058797

IUPAC1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
SMILESCc1ccc(C#Cc2ccccc2C#Cc2ccccc2C#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C32H22/c1-25-11-15-27(16-12-25)19-21-29-7-3-5-9-31(29)23-24-32-10-6-4-8-30(32)22-20-28-17-13-26(2)14-18-28/h3-18H,1-2H3
InChIKeyYBJCGZKVXNIWFH-UHFFFAOYSA-N
MW406.53 g/mol
LogP6.50
Rot. Bonds

About 1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene

1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene (PubChem CID 25058797) has the molecular formula C32H22 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
PubChem CID25058797
Molecular FormulaC32H22
Molecular Weight406.53 g/mol
Exact Mass406.17
IUPAC Name1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
SMILESCc1ccc(C#Cc2ccccc2C#Cc2ccccc2C#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C32H22/c1-25-11-15-27(16-12-25)19-21-29-7-3-5-9-31(29)23-24-32-10-6-4-8-30(32)22-20-28-17-13-26(2)14-18-28/h3-18H,1-2H3
InChIKeyYBJCGZKVXNIWFH-UHFFFAOYSA-N
XLogP6.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 56.50
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

ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
2-[2-(4-methylphenyl)ethynyl]phenol
CID 20579578
1-methyl-4-[2-(2-methylsulfanylphenyl)ethynyl]benzene
CID 151692621
1,1-bis(4-bromophenyl)-3-[2-[2-(4-methylphenyl)ethynyl]phenyl]prop-2-yn-1-ol
CID 141425139
CID 134976605
CID 134976605
2-[2-(4-methylphenyl)ethynyl]-N-phenylbenzamide
CID 102453859
1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099
4-[2-(4-methylphenyl)ethynyl]quinoline
CID 11356949
1-[2-(4-methylphenyl)ethynyl]-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 59146812
1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene
CID 15317762
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
benzene;bis(1,4-xylene)
CID 159472747

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene?
The IUPAC name of 1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene (CID 25058797) is 1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene is Cc1ccc(C#Cc2ccccc2C#Cc2ccccc2C#Cc2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene?
The InChIKey is YBJCGZKVXNIWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22/c1-25-11-15-27(16-12-25)19-21-29-7-3-5-9-31(29)23-24-32-10-6-4-8-30(32)22-20-28-17-13-26(2)14-18-28/h3-18H,1-2H3.
What are the key properties of 1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene?
1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene has a molecular weight of 406.53 g/mol, XLogP of 6.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 25058797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).