9,9-dioctylfluorene;2-thiophen-2-ylthiophene

C37H48S2 — CID 69106776

IUPAC9,9-dioctylfluorene;2-thiophen-2-ylthiophene
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccccc21.c1csc(-c2cccs2)c1
InChIInChI=1S/C29H42.C8H6S2/c1-3-5-7-9-11-17-23-29(24-18-12-10-8-6-4-2)27-21-15-13-19-25(27)26-20-14-16-22-28(26)29;1-3-7(9-5-1)8-4-2-6-10-8/h13-16,19-22H,3-12,17-18,23-24H2,1-2H3;1-6H
InChIKeyVZCVHZAFBZTEHL-UHFFFAOYSA-N
MW556.93 g/mol
LogP12.93
Rot. Bonds15

About 9,9-dioctylfluorene;2-thiophen-2-ylthiophene

9,9-dioctylfluorene;2-thiophen-2-ylthiophene (PubChem CID 69106776) has the molecular formula C37H48S2 and a molecular weight of 556.93 g/mol. Its IUPAC name is 9,9-dioctylfluorene;2-thiophen-2-ylthiophene.

Molecular Properties

Compound Name9,9-dioctylfluorene;2-thiophen-2-ylthiophene
PubChem CID69106776
Molecular FormulaC37H48S2
Molecular Weight556.93 g/mol
Exact Mass556.32
IUPAC Name9,9-dioctylfluorene;2-thiophen-2-ylthiophene
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccccc21.c1csc(-c2cccs2)c1
InChIInChI=1S/C29H42.C8H6S2/c1-3-5-7-9-11-17-23-29(24-18-12-10-8-6-4-2)27-21-15-13-19-25(27)26-20-14-16-22-28(26)29;1-3-7(9-5-1)8-4-2-6-10-8/h13-16,19-22H,3-12,17-18,23-24H2,1-2H3;1-6H
InChIKeyVZCVHZAFBZTEHL-UHFFFAOYSA-N
XLogP12.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.93
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,9-dioctylfluorene;2-thiophen-2-ylthiophene?
The IUPAC name of 9,9-dioctylfluorene;2-thiophen-2-ylthiophene (CID 69106776) is 9,9-dioctylfluorene;2-thiophen-2-ylthiophene.
What is the SMILES notation for 9,9-dioctylfluorene;2-thiophen-2-ylthiophene?
The canonical SMILES for 9,9-dioctylfluorene;2-thiophen-2-ylthiophene is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccccc21.c1csc(-c2cccs2)c1.
What is the InChIKey of 9,9-dioctylfluorene;2-thiophen-2-ylthiophene?
The InChIKey is VZCVHZAFBZTEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42.C8H6S2/c1-3-5-7-9-11-17-23-29(24-18-12-10-8-6-4-2)27-21-15-13-19-25(27)26-20-14-16-22-28(26)29;1-3-7(9-5-1)8-4-2-6-10-8/h13-16,19-22H,3-12,17-18,23-24H2,1-2H3;1-6H.
What are the key properties of 9,9-dioctylfluorene;2-thiophen-2-ylthiophene?
9,9-dioctylfluorene;2-thiophen-2-ylthiophene has a molecular weight of 556.93 g/mol, XLogP of 12.93, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dioctylfluorene;2-thiophen-2-ylthiophene is sourced from PubChem (CID 69106776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).