2,7-diethynyl-9,9-dihexylfluorene

C29H34 — CID 11176515

IUPAC2,7-diethynyl-9,9-dihexylfluorene
SMILESC#Cc1ccc2c(c1)C(CCCCCC)(CCCCCC)c1cc(C#C)ccc1-2
InChIInChI=1S/C29H34/c1-5-9-11-13-19-29(20-14-12-10-6-2)27-21-23(7-3)15-17-25(27)26-18-16-24(8-4)22-28(26)29/h3-4,15-18,21-22H,5-6,9-14,19-20H2,1-2H3
InChIKeyYWZACOPYIXYBNQ-UHFFFAOYSA-N
MW382.59 g/mol
LogP7.86
Rot. Bonds10

About 2,7-diethynyl-9,9-dihexylfluorene

2,7-diethynyl-9,9-dihexylfluorene (PubChem CID 11176515) has the molecular formula C29H34 and a molecular weight of 382.59 g/mol. Its IUPAC name is 2,7-diethynyl-9,9-dihexylfluorene.

Molecular Properties

Compound Name2,7-diethynyl-9,9-dihexylfluorene
PubChem CID11176515
Molecular FormulaC29H34
Molecular Weight382.59 g/mol
Exact Mass382.27
IUPAC Name2,7-diethynyl-9,9-dihexylfluorene
SMILESC#Cc1ccc2c(c1)C(CCCCCC)(CCCCCC)c1cc(C#C)ccc1-2
InChIInChI=1S/C29H34/c1-5-9-11-13-19-29(20-14-12-10-6-2)27-21-23(7-3)15-17-25(27)26-18-16-24(8-4)22-28(26)29/h3-4,15-18,21-22H,5-6,9-14,19-20H2,1-2H3
InChIKeyYWZACOPYIXYBNQ-UHFFFAOYSA-N
XLogP7.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 57.86
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'}

Analyze 2,7-diethynyl-9,9-dihexylfluorene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,7-diethynyl-9,9-dihexylfluorene?
The IUPAC name of 2,7-diethynyl-9,9-dihexylfluorene (CID 11176515) is 2,7-diethynyl-9,9-dihexylfluorene.
What is the SMILES notation for 2,7-diethynyl-9,9-dihexylfluorene?
The canonical SMILES for 2,7-diethynyl-9,9-dihexylfluorene is C#Cc1ccc2c(c1)C(CCCCCC)(CCCCCC)c1cc(C#C)ccc1-2.
What is the InChIKey of 2,7-diethynyl-9,9-dihexylfluorene?
The InChIKey is YWZACOPYIXYBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34/c1-5-9-11-13-19-29(20-14-12-10-6-2)27-21-23(7-3)15-17-25(27)26-18-16-24(8-4)22-28(26)29/h3-4,15-18,21-22H,5-6,9-14,19-20H2,1-2H3.
What are the key properties of 2,7-diethynyl-9,9-dihexylfluorene?
2,7-diethynyl-9,9-dihexylfluorene has a molecular weight of 382.59 g/mol, XLogP of 7.86, 10 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-dihexylfluorene is sourced from PubChem (CID 11176515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).