2-(9,9-dioctylfluoren-2-yl)-5-thiophen-2-ylthiophene

C37H46S2 — CID 59601882

IUPAC2-(9,9-dioctylfluoren-2-yl)-5-thiophen-2-ylthiophene
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4cccs4)s3)cc21
InChIInChI=1S/C37H46S2/c1-3-5-7-9-11-15-25-37(26-16-12-10-8-6-4-2)32-19-14-13-18-30(32)31-22-21-29(28-33(31)37)34-23-24-36(39-34)35-20-17-27-38-35/h13-14,17-24,27-28H,3-12,15-16,25-26H2,1-2H3
InChIKeyNYSNJWIFZVRDRX-UHFFFAOYSA-N
MW554.91 g/mol
LogP12.91
Rot. Bonds16

About 2-(9,9-dioctylfluoren-2-yl)-5-thiophen-2-ylthiophene

2-(9,9-dioctylfluoren-2-yl)-5-thiophen-2-ylthiophene (PubChem CID 59601882) has the molecular formula C37H46S2 and a molecular weight of 554.91 g/mol. Its IUPAC name is 2-(9,9-dioctylfluoren-2-yl)-5-thiophen-2-ylthiophene.

Molecular Properties

Compound Name2-(9,9-dioctylfluoren-2-yl)-5-thiophen-2-ylthiophene
PubChem CID59601882
Molecular FormulaC37H46S2
Molecular Weight554.91 g/mol
Exact Mass554.30
IUPAC Name2-(9,9-dioctylfluoren-2-yl)-5-thiophen-2-ylthiophene
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4cccs4)s3)cc21
InChIInChI=1S/C37H46S2/c1-3-5-7-9-11-15-25-37(26-16-12-10-8-6-4-2)32-19-14-13-18-30(32)31-22-21-29(28-33(31)37)34-23-24-36(39-34)35-20-17-27-38-35/h13-14,17-24,27-28H,3-12,15-16,25-26H2,1-2H3
InChIKeyNYSNJWIFZVRDRX-UHFFFAOYSA-N
XLogP12.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.91
LogP ≤ 512.91
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 2-(9,9-dioctylfluoren-2-yl)-5-thiophen-2-ylthiophene?
The IUPAC name of 2-(9,9-dioctylfluoren-2-yl)-5-thiophen-2-ylthiophene (CID 59601882) is 2-(9,9-dioctylfluoren-2-yl)-5-thiophen-2-ylthiophene.
What is the SMILES notation for 2-(9,9-dioctylfluoren-2-yl)-5-thiophen-2-ylthiophene?
The canonical SMILES for 2-(9,9-dioctylfluoren-2-yl)-5-thiophen-2-ylthiophene is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4cccs4)s3)cc21.
What is the InChIKey of 2-(9,9-dioctylfluoren-2-yl)-5-thiophen-2-ylthiophene?
The InChIKey is NYSNJWIFZVRDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46S2/c1-3-5-7-9-11-15-25-37(26-16-12-10-8-6-4-2)32-19-14-13-18-30(32)31-22-21-29(28-33(31)37)34-23-24-36(39-34)35-20-17-27-38-35/h13-14,17-24,27-28H,3-12,15-16,25-26H2,1-2H3.
What are the key properties of 2-(9,9-dioctylfluoren-2-yl)-5-thiophen-2-ylthiophene?
2-(9,9-dioctylfluoren-2-yl)-5-thiophen-2-ylthiophene has a molecular weight of 554.91 g/mol, XLogP of 12.91, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dioctylfluoren-2-yl)-5-thiophen-2-ylthiophene is sourced from PubChem (CID 59601882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).