2-(9,9-dioctylfluoren-2-yl)-3-methylthiophene

C34H46S — CID 101066169

IUPAC2-(9,9-dioctylfluoren-2-yl)-3-methylthiophene
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3sccc3C)cc21
InChIInChI=1S/C34H46S/c1-4-6-8-10-12-16-23-34(24-17-13-11-9-7-5-2)31-19-15-14-18-29(31)30-21-20-28(26-32(30)34)33-27(3)22-25-35-33/h14-15,18-22,25-26H,4-13,16-17,23-24H2,1-3H3
InChIKeyFPTBQJDZZDGTGQ-UHFFFAOYSA-N
MW486.81 g/mol
LogP11.49
Rot. Bonds15

About 2-(9,9-dioctylfluoren-2-yl)-3-methylthiophene

2-(9,9-dioctylfluoren-2-yl)-3-methylthiophene (PubChem CID 101066169) has the molecular formula C34H46S and a molecular weight of 486.81 g/mol. Its IUPAC name is 2-(9,9-dioctylfluoren-2-yl)-3-methylthiophene.

Molecular Properties

Compound Name2-(9,9-dioctylfluoren-2-yl)-3-methylthiophene
PubChem CID101066169
Molecular FormulaC34H46S
Molecular Weight486.81 g/mol
Exact Mass486.33
IUPAC Name2-(9,9-dioctylfluoren-2-yl)-3-methylthiophene
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3sccc3C)cc21
InChIInChI=1S/C34H46S/c1-4-6-8-10-12-16-23-34(24-17-13-11-9-7-5-2)31-19-15-14-18-29(31)30-21-20-28(26-32(30)34)33-27(3)22-25-35-33/h14-15,18-22,25-26H,4-13,16-17,23-24H2,1-3H3
InChIKeyFPTBQJDZZDGTGQ-UHFFFAOYSA-N
XLogP11.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.81
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
4,4-dihexylindeno[1,2-b]thiophene
CID 58202963
2-(9,9-dihexylfluoren-2-yl)-5-[5-[5-[5-[5-[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102074609
2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene
CID 71413070
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
6-[9-(6-aminohexyl)-2,7-bis(9,9-dihexylfluoren-2-yl)fluoren-9-yl]hexan-1-amine
CID 101479425
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenol
CID 102433649
4-[4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]phenol
CID 102433647
9,9-didecylfluorene
CID 5135289

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dioctylfluoren-2-yl)-3-methylthiophene?
The IUPAC name of 2-(9,9-dioctylfluoren-2-yl)-3-methylthiophene (CID 101066169) is 2-(9,9-dioctylfluoren-2-yl)-3-methylthiophene.
What is the SMILES notation for 2-(9,9-dioctylfluoren-2-yl)-3-methylthiophene?
The canonical SMILES for 2-(9,9-dioctylfluoren-2-yl)-3-methylthiophene is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3sccc3C)cc21.
What is the InChIKey of 2-(9,9-dioctylfluoren-2-yl)-3-methylthiophene?
The InChIKey is FPTBQJDZZDGTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46S/c1-4-6-8-10-12-16-23-34(24-17-13-11-9-7-5-2)31-19-15-14-18-29(31)30-21-20-28(26-32(30)34)33-27(3)22-25-35-33/h14-15,18-22,25-26H,4-13,16-17,23-24H2,1-3H3.
What are the key properties of 2-(9,9-dioctylfluoren-2-yl)-3-methylthiophene?
2-(9,9-dioctylfluoren-2-yl)-3-methylthiophene has a molecular weight of 486.81 g/mol, XLogP of 11.49, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dioctylfluoren-2-yl)-3-methylthiophene is sourced from PubChem (CID 101066169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).