9-[(E)-3,3-dimethylbut-1-enyl]-10-(3,3-dimethylbut-1-ynyl)anthracene

C26H28 — CID 102219498

IUPAC9-[(E)-3,3-dimethylbut-1-enyl]-10-(3,3-dimethylbut-1-ynyl)anthracene
SMILESCC(C)(C)C#Cc1c2ccccc2c(/C=C/C(C)(C)C)c2ccccc12
InChIInChI=1S/C26H28/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/h7-15,17H,1-6H3/b17-15+
InChIKeyZXSUFTZKKSASJS-BMRADRMJSA-N
MW340.51 g/mol
LogP7.45
Rot. Bonds1

About 9-[(E)-3,3-dimethylbut-1-enyl]-10-(3,3-dimethylbut-1-ynyl)anthracene

9-[(E)-3,3-dimethylbut-1-enyl]-10-(3,3-dimethylbut-1-ynyl)anthracene (PubChem CID 102219498) has the molecular formula C26H28 and a molecular weight of 340.51 g/mol. Its IUPAC name is 9-[(E)-3,3-dimethylbut-1-enyl]-10-(3,3-dimethylbut-1-ynyl)anthracene.

Molecular Properties

Compound Name9-[(E)-3,3-dimethylbut-1-enyl]-10-(3,3-dimethylbut-1-ynyl)anthracene
PubChem CID102219498
Molecular FormulaC26H28
Molecular Weight340.51 g/mol
Exact Mass340.22
IUPAC Name9-[(E)-3,3-dimethylbut-1-enyl]-10-(3,3-dimethylbut-1-ynyl)anthracene
SMILESCC(C)(C)C#Cc1c2ccccc2c(/C=C/C(C)(C)C)c2ccccc12
InChIInChI=1S/C26H28/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/h7-15,17H,1-6H3/b17-15+
InChIKeyZXSUFTZKKSASJS-BMRADRMJSA-N
XLogP7.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 57.45
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

9,10-bis(3,3-dimethylbut-1-ynyl)anthracene
CID 102219495
3-tert-butyl-4-(3,3-dimethylbut-1-ynyl)naphthalen-2-amine
CID 11832794
1-(3,3-dimethylbut-1-ynyl)-2-methylsulfanylbenzene
CID 101179296
3,3-dimethylbut-1-enylbenzene;1,2-xylene
CID 173385889
1-(3,3-dimethylbut-1-ynyl)-4-[4-(3,3-dimethylbut-1-ynyl)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorobenzene
CID 90345716
2-(3,3-dimethylbut-1-enyl)benzenesulfonamide
CID 157318662
2,2-dimethylpropane;triphenylene
CID 143354437
9-[(E)-3,3-dimethylbut-1-enyl]carbazole
CID 138965520
ethane;2,5,5-trimethylhex-3-yn-2-ylbenzene
CID 143798052
1-[(E)-3,3-dimethylbut-1-enyl]-2-methoxybenzene
CID 10375267
2-ethenyl-3-[(Z)-prop-1-enyl]naphthalene-1,4-dicarbonitrile
CID 145213372
3-(3,3-dimethylbut-1-ynyl)perylene
CID 102420310

Frequently Asked Questions

What is the IUPAC name of 9-[(E)-3,3-dimethylbut-1-enyl]-10-(3,3-dimethylbut-1-ynyl)anthracene?
The IUPAC name of 9-[(E)-3,3-dimethylbut-1-enyl]-10-(3,3-dimethylbut-1-ynyl)anthracene (CID 102219498) is 9-[(E)-3,3-dimethylbut-1-enyl]-10-(3,3-dimethylbut-1-ynyl)anthracene.
What is the SMILES notation for 9-[(E)-3,3-dimethylbut-1-enyl]-10-(3,3-dimethylbut-1-ynyl)anthracene?
The canonical SMILES for 9-[(E)-3,3-dimethylbut-1-enyl]-10-(3,3-dimethylbut-1-ynyl)anthracene is CC(C)(C)C#Cc1c2ccccc2c(/C=C/C(C)(C)C)c2ccccc12.
What is the InChIKey of 9-[(E)-3,3-dimethylbut-1-enyl]-10-(3,3-dimethylbut-1-ynyl)anthracene?
The InChIKey is ZXSUFTZKKSASJS-BMRADRMJSA-N. The full InChI is InChI=1S/C26H28/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/h7-15,17H,1-6H3/b17-15+.
What are the key properties of 9-[(E)-3,3-dimethylbut-1-enyl]-10-(3,3-dimethylbut-1-ynyl)anthracene?
9-[(E)-3,3-dimethylbut-1-enyl]-10-(3,3-dimethylbut-1-ynyl)anthracene has a molecular weight of 340.51 g/mol, XLogP of 7.45, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-3,3-dimethylbut-1-enyl]-10-(3,3-dimethylbut-1-ynyl)anthracene is sourced from PubChem (CID 102219498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).