1,3,5-tris[2-(2,6-dimethylphenyl)ethynyl]-2,4,6-tris(2-phenylethynyl)benzene

C60H42 — CID 101246235

IUPAC1,3,5-tris[2-(2,6-dimethylphenyl)ethynyl]-2,4,6-tris(2-phenylethynyl)benzene
SMILESCc1cccc(C)c1C#Cc1c(C#Cc2ccccc2)c(C#Cc2c(C)cccc2C)c(C#Cc2ccccc2)c(C#Cc2c(C)cccc2C)c1C#Cc1ccccc1
InChIInChI=1S/C60H42/c1-43-19-16-20-44(2)52(43)37-40-58-55(34-31-49-25-10-7-11-26-49)59(41-38-53-45(3)21-17-22-46(53)4)57(36-33-51-29-14-9-15-30-51)60(42-39-54-47(5)23-18-24-48(54)6)56(58)35-32-50-27-12-8-13-28-50/h7-30H,1-6H3
InChIKeyYMRLJKWZXRCINI-UHFFFAOYSA-N
MW763.00 g/mol
LogP11.94
Rot. Bonds

About 1,3,5-tris[2-(2,6-dimethylphenyl)ethynyl]-2,4,6-tris(2-phenylethynyl)benzene

1,3,5-tris[2-(2,6-dimethylphenyl)ethynyl]-2,4,6-tris(2-phenylethynyl)benzene (PubChem CID 101246235) has the molecular formula C60H42 and a molecular weight of 763.00 g/mol. Its IUPAC name is 1,3,5-tris[2-(2,6-dimethylphenyl)ethynyl]-2,4,6-tris(2-phenylethynyl)benzene.

Molecular Properties

Compound Name1,3,5-tris[2-(2,6-dimethylphenyl)ethynyl]-2,4,6-tris(2-phenylethynyl)benzene
PubChem CID101246235
Molecular FormulaC60H42
Molecular Weight763.00 g/mol
Exact Mass762.33
IUPAC Name1,3,5-tris[2-(2,6-dimethylphenyl)ethynyl]-2,4,6-tris(2-phenylethynyl)benzene
SMILESCc1cccc(C)c1C#Cc1c(C#Cc2ccccc2)c(C#Cc2c(C)cccc2C)c(C#Cc2ccccc2)c(C#Cc2c(C)cccc2C)c1C#Cc1ccccc1
InChIInChI=1S/C60H42/c1-43-19-16-20-44(2)52(43)37-40-58-55(34-31-49-25-10-7-11-26-49)59(41-38-53-45(3)21-17-22-46(53)4)57(36-33-51-29-14-9-15-30-51)60(42-39-54-47(5)23-18-24-48(54)6)56(58)35-32-50-27-12-8-13-28-50/h7-30H,1-6H3
InChIKeyYMRLJKWZXRCINI-UHFFFAOYSA-N
XLogP11.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.00
LogP ≤ 511.94
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

2,6-dimethyl-1,5-bis(2-phenylethynyl)naphthalene
CID 169050462
1,4-dimethyl-2,3,5,6-tetrakis(2-phenylethynyl)benzene
CID 21461448
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
1,2-difluoro-3,4,5,6-tetrakis(2-phenylethynyl)benzene
CID 102591914
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
1,3,5-trifluoro-2,4,6-tris(2-phenylethynyl)benzene
CID 71374842
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 71519456
2-phenylethynylbenzene;sulfur dioxide
CID 175266779
oxophosphanium;2-phenylethynylbenzene
CID 161111354

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[2-(2,6-dimethylphenyl)ethynyl]-2,4,6-tris(2-phenylethynyl)benzene?
The IUPAC name of 1,3,5-tris[2-(2,6-dimethylphenyl)ethynyl]-2,4,6-tris(2-phenylethynyl)benzene (CID 101246235) is 1,3,5-tris[2-(2,6-dimethylphenyl)ethynyl]-2,4,6-tris(2-phenylethynyl)benzene.
What is the SMILES notation for 1,3,5-tris[2-(2,6-dimethylphenyl)ethynyl]-2,4,6-tris(2-phenylethynyl)benzene?
The canonical SMILES for 1,3,5-tris[2-(2,6-dimethylphenyl)ethynyl]-2,4,6-tris(2-phenylethynyl)benzene is Cc1cccc(C)c1C#Cc1c(C#Cc2ccccc2)c(C#Cc2c(C)cccc2C)c(C#Cc2ccccc2)c(C#Cc2c(C)cccc2C)c1C#Cc1ccccc1.
What is the InChIKey of 1,3,5-tris[2-(2,6-dimethylphenyl)ethynyl]-2,4,6-tris(2-phenylethynyl)benzene?
The InChIKey is YMRLJKWZXRCINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42/c1-43-19-16-20-44(2)52(43)37-40-58-55(34-31-49-25-10-7-11-26-49)59(41-38-53-45(3)21-17-22-46(53)4)57(36-33-51-29-14-9-15-30-51)60(42-39-54-47(5)23-18-24-48(54)6)56(58)35-32-50-27-12-8-13-28-50/h7-30H,1-6H3.
What are the key properties of 1,3,5-tris[2-(2,6-dimethylphenyl)ethynyl]-2,4,6-tris(2-phenylethynyl)benzene?
1,3,5-tris[2-(2,6-dimethylphenyl)ethynyl]-2,4,6-tris(2-phenylethynyl)benzene has a molecular weight of 763.00 g/mol, XLogP of 11.94, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[2-(2,6-dimethylphenyl)ethynyl]-2,4,6-tris(2-phenylethynyl)benzene is sourced from PubChem (CID 101246235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).