4-(4-buta-1,3-dien-2-ylphenyl)-9,9-dimethylfluorene

C25H22 — CID 153369240

IUPAC4-(4-buta-1,3-dien-2-ylphenyl)-9,9-dimethylfluorene
SMILESC=CC(=C)c1ccc(-c2cccc3c2-c2ccccc2C3(C)C)cc1
InChIInChI=1S/C25H22/c1-5-17(2)18-13-15-19(16-14-18)20-10-8-12-23-24(20)21-9-6-7-11-22(21)25(23,3)4/h5-16H,1-2H2,3-4H3
InChIKeyYDFLWKIRLLBLCP-UHFFFAOYSA-N
MW322.45 g/mol
LogP6.86
Rot. Bonds3

About 4-(4-buta-1,3-dien-2-ylphenyl)-9,9-dimethylfluorene

4-(4-buta-1,3-dien-2-ylphenyl)-9,9-dimethylfluorene (PubChem CID 153369240) has the molecular formula C25H22 and a molecular weight of 322.45 g/mol. Its IUPAC name is 4-(4-buta-1,3-dien-2-ylphenyl)-9,9-dimethylfluorene.

Molecular Properties

Compound Name4-(4-buta-1,3-dien-2-ylphenyl)-9,9-dimethylfluorene
PubChem CID153369240
Molecular FormulaC25H22
Molecular Weight322.45 g/mol
Exact Mass322.17
IUPAC Name4-(4-buta-1,3-dien-2-ylphenyl)-9,9-dimethylfluorene
SMILESC=CC(=C)c1ccc(-c2cccc3c2-c2ccccc2C3(C)C)cc1
InChIInChI=1S/C25H22/c1-5-17(2)18-13-15-19(16-14-18)20-10-8-12-23-24(20)21-9-6-7-11-22(21)25(23,3)4/h5-16H,1-2H2,3-4H3
InChIKeyYDFLWKIRLLBLCP-UHFFFAOYSA-N
XLogP6.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9,9-dimethyl-4-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]fluorene
CID 153369615
4-[2-[4-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]-9,9-dimethylfluorene
CID 58986993
9,9-dimethyl-4-phenylfluorene;ethane
CID 144938731
4-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluorene
CID 166563569
3-buta-1,3-dien-2-yl-9,9-dimethylfluorene;methoxymethane
CID 153369649
4-(4-buta-1,3-dien-2-ylphenyl)-2-(8,8-dimethylindeno[1,2-a]oxanthren-1-yl)-6-(4-phenylphenyl)pyrimidine
CID 138575970
2-[4-(9,9-dimethylfluoren-4-yl)phenyl]-4-(3,4-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 175619642
2-phenyl-4-(4-phenylphenyl)-6-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-4-yl)phenyl]-1,3,5-triazine
CID 166901559
3-(9,9-dimethylfluoren-4-yl)-N-[3-(9,9-dimethylfluoren-4-yl)phenyl]-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]aniline
CID 154972905
2,4-bis(9,9-dimethylfluoren-4-yl)-6-(4-methylphenyl)-1,3,5-triazine
CID 126543875
7-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluoren-4-ol
CID 118146061
2-[3,5-bis(9,9-dimethylfluoren-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150850

Frequently Asked Questions

What is the IUPAC name of 4-(4-buta-1,3-dien-2-ylphenyl)-9,9-dimethylfluorene?
The IUPAC name of 4-(4-buta-1,3-dien-2-ylphenyl)-9,9-dimethylfluorene (CID 153369240) is 4-(4-buta-1,3-dien-2-ylphenyl)-9,9-dimethylfluorene.
What is the SMILES notation for 4-(4-buta-1,3-dien-2-ylphenyl)-9,9-dimethylfluorene?
The canonical SMILES for 4-(4-buta-1,3-dien-2-ylphenyl)-9,9-dimethylfluorene is C=CC(=C)c1ccc(-c2cccc3c2-c2ccccc2C3(C)C)cc1.
What is the InChIKey of 4-(4-buta-1,3-dien-2-ylphenyl)-9,9-dimethylfluorene?
The InChIKey is YDFLWKIRLLBLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22/c1-5-17(2)18-13-15-19(16-14-18)20-10-8-12-23-24(20)21-9-6-7-11-22(21)25(23,3)4/h5-16H,1-2H2,3-4H3.
What are the key properties of 4-(4-buta-1,3-dien-2-ylphenyl)-9,9-dimethylfluorene?
4-(4-buta-1,3-dien-2-ylphenyl)-9,9-dimethylfluorene has a molecular weight of 322.45 g/mol, XLogP of 6.86, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-buta-1,3-dien-2-ylphenyl)-9,9-dimethylfluorene is sourced from PubChem (CID 153369240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).