1,5-bis(2,2-difluoro-3,3-dimethylbutyl)anthracene

C26H30F4 — CID 139893703

IUPAC1,5-bis(2,2-difluoro-3,3-dimethylbutyl)anthracene
SMILESCC(C)(C)C(F)(F)Cc1cccc2cc3c(CC(F)(F)C(C)(C)C)cccc3cc12
InChIInChI=1S/C26H30F4/c1-23(2,3)25(27,28)15-19-11-7-9-17-14-22-18(13-21(17)19)10-8-12-20(22)16-26(29,30)24(4,5)6/h7-14H,15-16H2,1-6H3
InChIKeyYNNWXNGJCWLWFE-UHFFFAOYSA-N
MW418.52 g/mol
LogP8.44
Rot. Bonds4

About 1,5-bis(2,2-difluoro-3,3-dimethylbutyl)anthracene

1,5-bis(2,2-difluoro-3,3-dimethylbutyl)anthracene (PubChem CID 139893703) has the molecular formula C26H30F4 and a molecular weight of 418.52 g/mol. Its IUPAC name is 1,5-bis(2,2-difluoro-3,3-dimethylbutyl)anthracene.

Molecular Properties

Compound Name1,5-bis(2,2-difluoro-3,3-dimethylbutyl)anthracene
PubChem CID139893703
Molecular FormulaC26H30F4
Molecular Weight418.52 g/mol
Exact Mass418.23
IUPAC Name1,5-bis(2,2-difluoro-3,3-dimethylbutyl)anthracene
SMILESCC(C)(C)C(F)(F)Cc1cccc2cc3c(CC(F)(F)C(C)(C)C)cccc3cc12
InChIInChI=1S/C26H30F4/c1-23(2,3)25(27,28)15-19-11-7-9-17-14-22-18(13-21(17)19)10-8-12-20(22)16-26(29,30)24(4,5)6/h7-14H,15-16H2,1-6H3
InChIKeyYNNWXNGJCWLWFE-UHFFFAOYSA-N
XLogP8.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoro-2-methylpropyl)naphthalene
CID 118859745
1-(2,2-dimethylpropyl)naphthalene;methane
CID 145304916
anthracen-1-ylmethanolate
CID 57358748
1-ethyl-7-(trifluoromethyl)anthracene
CID 151657359
CID 173167056
CID 173167056
sodium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)naphthalene-2-sulfonate
CID 139970154
1-(2-methyl-2-phenylpropyl)naphthalene
CID 86035126
1-(2,2-difluoroethyl)anthracene
CID 58435964
1-(chloromethyl)anthracene
CID 18004230
benzo[a]anthracen-8-ylmethanol
CID 25090609
1,1,1,3,3,3-hexafluoro-2-(naphthalen-1-ylmethyl)propane-2-sulfonic acid
CID 89249712
1-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]naphthalene
CID 10551907

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(2,2-difluoro-3,3-dimethylbutyl)anthracene?
The IUPAC name of 1,5-bis(2,2-difluoro-3,3-dimethylbutyl)anthracene (CID 139893703) is 1,5-bis(2,2-difluoro-3,3-dimethylbutyl)anthracene.
What is the SMILES notation for 1,5-bis(2,2-difluoro-3,3-dimethylbutyl)anthracene?
The canonical SMILES for 1,5-bis(2,2-difluoro-3,3-dimethylbutyl)anthracene is CC(C)(C)C(F)(F)Cc1cccc2cc3c(CC(F)(F)C(C)(C)C)cccc3cc12.
What is the InChIKey of 1,5-bis(2,2-difluoro-3,3-dimethylbutyl)anthracene?
The InChIKey is YNNWXNGJCWLWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4/c1-23(2,3)25(27,28)15-19-11-7-9-17-14-22-18(13-21(17)19)10-8-12-20(22)16-26(29,30)24(4,5)6/h7-14H,15-16H2,1-6H3.
What are the key properties of 1,5-bis(2,2-difluoro-3,3-dimethylbutyl)anthracene?
1,5-bis(2,2-difluoro-3,3-dimethylbutyl)anthracene has a molecular weight of 418.52 g/mol, XLogP of 8.44, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2,2-difluoro-3,3-dimethylbutyl)anthracene is sourced from PubChem (CID 139893703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).