2,6-bis[2-(4-methylphenyl)ethynyl]anthracene

C32H22 — CID 59146732

IUPAC2,6-bis[2-(4-methylphenyl)ethynyl]anthracene
SMILESCc1ccc(C#Cc2ccc3cc4cc(C#Cc5ccc(C)cc5)ccc4cc3c2)cc1
InChIInChI=1S/C32H22/c1-23-3-7-25(8-4-23)11-13-27-15-17-29-22-32-20-28(16-18-30(32)21-31(29)19-27)14-12-26-9-5-24(2)6-10-26/h3-10,15-22H,1-2H3
InChIKeyDRGWGOPEDOOKJP-UHFFFAOYSA-N
MW406.53 g/mol
LogP7.41
Rot. Bonds

About 2,6-bis[2-(4-methylphenyl)ethynyl]anthracene

2,6-bis[2-(4-methylphenyl)ethynyl]anthracene (PubChem CID 59146732) has the molecular formula C32H22 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2,6-bis[2-(4-methylphenyl)ethynyl]anthracene.

Molecular Properties

Compound Name2,6-bis[2-(4-methylphenyl)ethynyl]anthracene
PubChem CID59146732
Molecular FormulaC32H22
Molecular Weight406.53 g/mol
Exact Mass406.17
IUPAC Name2,6-bis[2-(4-methylphenyl)ethynyl]anthracene
SMILESCc1ccc(C#Cc2ccc3cc4cc(C#Cc5ccc(C)cc5)ccc4cc3c2)cc1
InChIInChI=1S/C32H22/c1-23-3-7-25(8-4-23)11-13-27-15-17-29-22-32-20-28(16-18-30(32)21-31(29)19-27)14-12-26-9-5-24(2)6-10-26/h3-10,15-22H,1-2H3
InChIKeyDRGWGOPEDOOKJP-UHFFFAOYSA-N
XLogP7.41
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 ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,9-bis[2-(4-methylphenyl)ethynyl]pentacene
CID 59146857
2-methyl-7-[2-(7-methylnaphthalen-2-yl)ethynyl]naphthalene
CID 71486445
2,3-difluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139858376
2-(2-phenylethynyl)anthracene
CID 143875510
2-methyl-9-penta-1,3-diynylpentacene
CID 159897297
2-[2-[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139858937
7-[2-(4-methylphenyl)ethynyl]isoquinoline
CID 11550503
6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858828
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
3,8-bis[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline
CID 100942044
1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene
CID 15317762
2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene
CID 19912422

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-(4-methylphenyl)ethynyl]anthracene?
The IUPAC name of 2,6-bis[2-(4-methylphenyl)ethynyl]anthracene (CID 59146732) is 2,6-bis[2-(4-methylphenyl)ethynyl]anthracene.
What is the SMILES notation for 2,6-bis[2-(4-methylphenyl)ethynyl]anthracene?
The canonical SMILES for 2,6-bis[2-(4-methylphenyl)ethynyl]anthracene is Cc1ccc(C#Cc2ccc3cc4cc(C#Cc5ccc(C)cc5)ccc4cc3c2)cc1.
What is the InChIKey of 2,6-bis[2-(4-methylphenyl)ethynyl]anthracene?
The InChIKey is DRGWGOPEDOOKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22/c1-23-3-7-25(8-4-23)11-13-27-15-17-29-22-32-20-28(16-18-30(32)21-31(29)19-27)14-12-26-9-5-24(2)6-10-26/h3-10,15-22H,1-2H3.
What are the key properties of 2,6-bis[2-(4-methylphenyl)ethynyl]anthracene?
2,6-bis[2-(4-methylphenyl)ethynyl]anthracene has a molecular weight of 406.53 g/mol, XLogP of 7.41, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2-(4-methylphenyl)ethynyl]anthracene is sourced from PubChem (CID 59146732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).