2,7-diethynyl-9,9-dioctylfluorene

C33H42 — CID 4616896

IUPAC2,7-diethynyl-9,9-dioctylfluorene
SMILESC#Cc1ccc2c(c1)C(CCCCCCCC)(CCCCCCCC)c1cc(C#C)ccc1-2
InChIInChI=1S/C33H42/c1-5-9-11-13-15-17-23-33(24-18-16-14-12-10-6-2)31-25-27(7-3)19-21-29(31)30-22-20-28(8-4)26-32(30)33/h3-4,19-22,25-26H,5-6,9-18,23-24H2,1-2H3
InChIKeyYUFJZZWQUZDAOW-UHFFFAOYSA-N
MW438.70 g/mol
LogP9.42
Rot. Bonds14

About 2,7-diethynyl-9,9-dioctylfluorene

2,7-diethynyl-9,9-dioctylfluorene (PubChem CID 4616896) has the molecular formula C33H42 and a molecular weight of 438.70 g/mol. Its IUPAC name is 2,7-diethynyl-9,9-dioctylfluorene.

Molecular Properties

Compound Name2,7-diethynyl-9,9-dioctylfluorene
PubChem CID4616896
Molecular FormulaC33H42
Molecular Weight438.70 g/mol
Exact Mass438.33
IUPAC Name2,7-diethynyl-9,9-dioctylfluorene
SMILESC#Cc1ccc2c(c1)C(CCCCCCCC)(CCCCCCCC)c1cc(C#C)ccc1-2
InChIInChI=1S/C33H42/c1-5-9-11-13-15-17-23-33(24-18-16-14-12-10-6-2)31-25-27(7-3)19-21-29(31)30-22-20-28(8-4)26-32(30)33/h3-4,19-22,25-26H,5-6,9-18,23-24H2,1-2H3
InChIKeyYUFJZZWQUZDAOW-UHFFFAOYSA-N
XLogP9.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-diethynyl-9,9-dioctylfluorene?
The IUPAC name of 2,7-diethynyl-9,9-dioctylfluorene (CID 4616896) is 2,7-diethynyl-9,9-dioctylfluorene.
What is the SMILES notation for 2,7-diethynyl-9,9-dioctylfluorene?
The canonical SMILES for 2,7-diethynyl-9,9-dioctylfluorene is C#Cc1ccc2c(c1)C(CCCCCCCC)(CCCCCCCC)c1cc(C#C)ccc1-2.
What is the InChIKey of 2,7-diethynyl-9,9-dioctylfluorene?
The InChIKey is YUFJZZWQUZDAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42/c1-5-9-11-13-15-17-23-33(24-18-16-14-12-10-6-2)31-25-27(7-3)19-21-29(31)30-22-20-28(8-4)26-32(30)33/h3-4,19-22,25-26H,5-6,9-18,23-24H2,1-2H3.
What are the key properties of 2,7-diethynyl-9,9-dioctylfluorene?
2,7-diethynyl-9,9-dioctylfluorene has a molecular weight of 438.70 g/mol, XLogP of 9.42, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diethynyl-9,9-dioctylfluorene is sourced from PubChem (CID 4616896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).