9,10-bis(3,3-dimethylbut-1-ynyl)anthracene

C26H26 — CID 102219495

IUPAC9,10-bis(3,3-dimethylbut-1-ynyl)anthracene
SMILESCC(C)(C)C#Cc1c2ccccc2c(C#CC(C)(C)C)c2ccccc12
InChIInChI=1S/C26H26/c1-25(2,3)17-15-23-19-11-7-9-13-21(19)24(16-18-26(4,5)6)22-14-10-8-12-20(22)23/h7-14H,1-6H3
InChIKeyUGGDCXZMCMYPHO-UHFFFAOYSA-N
MW338.49 g/mol
LogP6.79
Rot. Bonds

About 9,10-bis(3,3-dimethylbut-1-ynyl)anthracene

9,10-bis(3,3-dimethylbut-1-ynyl)anthracene (PubChem CID 102219495) has the molecular formula C26H26 and a molecular weight of 338.49 g/mol. Its IUPAC name is 9,10-bis(3,3-dimethylbut-1-ynyl)anthracene.

Molecular Properties

Compound Name9,10-bis(3,3-dimethylbut-1-ynyl)anthracene
PubChem CID102219495
Molecular FormulaC26H26
Molecular Weight338.49 g/mol
Exact Mass338.20
IUPAC Name9,10-bis(3,3-dimethylbut-1-ynyl)anthracene
SMILESCC(C)(C)C#Cc1c2ccccc2c(C#CC(C)(C)C)c2ccccc12
InChIInChI=1S/C26H26/c1-25(2,3)17-15-23-19-11-7-9-13-21(19)24(16-18-26(4,5)6)22-14-10-8-12-20(22)23/h7-14H,1-6H3
InChIKeyUGGDCXZMCMYPHO-UHFFFAOYSA-N
XLogP6.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 56.79
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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Frequently Asked Questions

What is the IUPAC name of 9,10-bis(3,3-dimethylbut-1-ynyl)anthracene?
The IUPAC name of 9,10-bis(3,3-dimethylbut-1-ynyl)anthracene (CID 102219495) is 9,10-bis(3,3-dimethylbut-1-ynyl)anthracene.
What is the SMILES notation for 9,10-bis(3,3-dimethylbut-1-ynyl)anthracene?
The canonical SMILES for 9,10-bis(3,3-dimethylbut-1-ynyl)anthracene is CC(C)(C)C#Cc1c2ccccc2c(C#CC(C)(C)C)c2ccccc12.
What is the InChIKey of 9,10-bis(3,3-dimethylbut-1-ynyl)anthracene?
The InChIKey is UGGDCXZMCMYPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26/c1-25(2,3)17-15-23-19-11-7-9-13-21(19)24(16-18-26(4,5)6)22-14-10-8-12-20(22)23/h7-14H,1-6H3.
What are the key properties of 9,10-bis(3,3-dimethylbut-1-ynyl)anthracene?
9,10-bis(3,3-dimethylbut-1-ynyl)anthracene has a molecular weight of 338.49 g/mol, XLogP of 6.79, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis(3,3-dimethylbut-1-ynyl)anthracene is sourced from PubChem (CID 102219495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).