3-buta-1,3-dien-2-yl-9,9-dimethylfluorene;2,4-dimethyl-1-benzothiophene

C29H28S — CID 153368961

IUPAC3-buta-1,3-dien-2-yl-9,9-dimethylfluorene;2,4-dimethyl-1-benzothiophene
SMILESC=CC(=C)c1ccc2c(c1)-c1ccccc1C2(C)C.Cc1cc2c(C)cccc2s1
InChIInChI=1S/C19H18.C10H10S/c1-5-13(2)14-10-11-18-16(12-14)15-8-6-7-9-17(15)19(18,3)4;1-7-4-3-5-10-9(7)6-8(2)11-10/h5-12H,1-2H2,3-4H3;3-6H,1-2H3
InChIKeyHIGGSDOKPIEUEU-UHFFFAOYSA-N
MW408.61 g/mol
LogP8.71
Rot. Bonds2

About 3-buta-1,3-dien-2-yl-9,9-dimethylfluorene;2,4-dimethyl-1-benzothiophene

3-buta-1,3-dien-2-yl-9,9-dimethylfluorene;2,4-dimethyl-1-benzothiophene (PubChem CID 153368961) has the molecular formula C29H28S and a molecular weight of 408.61 g/mol. Its IUPAC name is 3-buta-1,3-dien-2-yl-9,9-dimethylfluorene;2,4-dimethyl-1-benzothiophene.

Molecular Properties

Compound Name3-buta-1,3-dien-2-yl-9,9-dimethylfluorene;2,4-dimethyl-1-benzothiophene
PubChem CID153368961
Molecular FormulaC29H28S
Molecular Weight408.61 g/mol
Exact Mass408.19
IUPAC Name3-buta-1,3-dien-2-yl-9,9-dimethylfluorene;2,4-dimethyl-1-benzothiophene
SMILESC=CC(=C)c1ccc2c(c1)-c1ccccc1C2(C)C.Cc1cc2c(C)cccc2s1
InChIInChI=1S/C19H18.C10H10S/c1-5-13(2)14-10-11-18-16(12-14)15-8-6-7-9-17(15)19(18,3)4;1-7-4-3-5-10-9(7)6-8(2)11-10/h5-12H,1-2H2,3-4H3;3-6H,1-2H3
InChIKeyHIGGSDOKPIEUEU-UHFFFAOYSA-N
XLogP8.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.61
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-buta-1,3-dien-2-yl-9,9-dimethylfluorene;methoxymethane
CID 153369649
2-ethenyl-4-methyl-1-benzothiophene;3-[(3Z)-penta-1,3-dien-2-yl]-9,9'-spirobi[fluorene]
CID 153368806
4-(4-buta-1,3-dien-2-ylphenyl)-9,9-dimethylfluorene
CID 153369240
5-buta-1,3-dien-2-yl-3-ethenyl-1,1,2-trimethylindene
CID 144938882
N-buta-1,3-dien-2-yl-9,9-dimethylfluoren-3-amine
CID 135227648
2-buta-1,3-dien-2-yl-9,9'-spirobi[fluorene]
CID 153369638
18-[(3Z)-5-[(9E,10Z)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]hexa-1,3,5-trien-2-yl]-22,22-dimethyl-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene
CID 130212214
3-(3-buta-1,3-dien-2-ylphenyl)-9,9'-spirobi[fluorene]
CID 153369042
4-[2-[(E)-2-(9,9-dimethylfluoren-2-yl)-2-(9,9-diphenylfluoren-3-yl)ethenyl]phenyl]dibenzothiophene
CID 166663886
18-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-yl]-22,22-dimethyl-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene
CID 130212085
N-(4-dibenzothiophen-1-ylphenyl)-4-[4-(9,9-dimethylfluoren-3-yl)phenyl]-N-phenylaniline
CID 168839664
19-[(1E,3Z)-hexa-1,3,5-trienyl]-23,23-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene
CID 130212239

Frequently Asked Questions

What is the IUPAC name of 3-buta-1,3-dien-2-yl-9,9-dimethylfluorene;2,4-dimethyl-1-benzothiophene?
The IUPAC name of 3-buta-1,3-dien-2-yl-9,9-dimethylfluorene;2,4-dimethyl-1-benzothiophene (CID 153368961) is 3-buta-1,3-dien-2-yl-9,9-dimethylfluorene;2,4-dimethyl-1-benzothiophene.
What is the SMILES notation for 3-buta-1,3-dien-2-yl-9,9-dimethylfluorene;2,4-dimethyl-1-benzothiophene?
The canonical SMILES for 3-buta-1,3-dien-2-yl-9,9-dimethylfluorene;2,4-dimethyl-1-benzothiophene is C=CC(=C)c1ccc2c(c1)-c1ccccc1C2(C)C.Cc1cc2c(C)cccc2s1.
What is the InChIKey of 3-buta-1,3-dien-2-yl-9,9-dimethylfluorene;2,4-dimethyl-1-benzothiophene?
The InChIKey is HIGGSDOKPIEUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18.C10H10S/c1-5-13(2)14-10-11-18-16(12-14)15-8-6-7-9-17(15)19(18,3)4;1-7-4-3-5-10-9(7)6-8(2)11-10/h5-12H,1-2H2,3-4H3;3-6H,1-2H3.
What are the key properties of 3-buta-1,3-dien-2-yl-9,9-dimethylfluorene;2,4-dimethyl-1-benzothiophene?
3-buta-1,3-dien-2-yl-9,9-dimethylfluorene;2,4-dimethyl-1-benzothiophene has a molecular weight of 408.61 g/mol, XLogP of 8.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-buta-1,3-dien-2-yl-9,9-dimethylfluorene;2,4-dimethyl-1-benzothiophene is sourced from PubChem (CID 153368961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).