2-ethynyl-9,9-dioctylfluorene

C31H42 — CID 18442166

IUPAC2-ethynyl-9,9-dioctylfluorene
SMILESC#Cc1ccc2c(c1)C(CCCCCCCC)(CCCCCCCC)c1ccccc1-2
InChIInChI=1S/C31H42/c1-4-7-9-11-13-17-23-31(24-18-14-12-10-8-5-2)29-20-16-15-19-27(29)28-22-21-26(6-3)25-30(28)31/h3,15-16,19-22,25H,4-5,7-14,17-18,23-24H2,1-2H3
InChIKeyHMVPSDYUEFBFRP-UHFFFAOYSA-N
MW414.68 g/mol
LogP9.44
Rot. Bonds14

About 2-ethynyl-9,9-dioctylfluorene

2-ethynyl-9,9-dioctylfluorene (PubChem CID 18442166) has the molecular formula C31H42 and a molecular weight of 414.68 g/mol. Its IUPAC name is 2-ethynyl-9,9-dioctylfluorene.

Molecular Properties

Compound Name2-ethynyl-9,9-dioctylfluorene
PubChem CID18442166
Molecular FormulaC31H42
Molecular Weight414.68 g/mol
Exact Mass414.33
IUPAC Name2-ethynyl-9,9-dioctylfluorene
SMILESC#Cc1ccc2c(c1)C(CCCCCCCC)(CCCCCCCC)c1ccccc1-2
InChIInChI=1S/C31H42/c1-4-7-9-11-13-17-23-31(24-18-14-12-10-8-5-2)29-20-16-15-19-27(29)28-22-21-26(6-3)25-30(28)31/h3,15-16,19-22,25H,4-5,7-14,17-18,23-24H2,1-2H3
InChIKeyHMVPSDYUEFBFRP-UHFFFAOYSA-N
XLogP9.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.68
LogP ≤ 59.44
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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Related Compounds

2,7-bis[2-(4-ethynylphenyl)ethynyl]-9,9-dihexylfluorene
CID 101259666
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
2-(9,9-dihexadecylfluoren-2-yl)ethynyl-methylmercury
CID 177426764
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
2,7-bis(buta-1,3-diynyl)-9,9-dihexylfluorene
CID 86231954
2-bromo-9,9-dihexylfluorene
CID 18674600
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
2-[4-[4-[2-[7-[2-(7-ethynyl-9,9-dihexylfluoren-2-yl)ethynyl]-9,9-dihexylfluoren-2-yl]ethynyl]phenyl]phenyl]ethynyl-trimethylsilane
CID 23730790
2-ethenyl-9,9-dihexylfluorene
CID 86189845
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
1-(2-ethynylphenyl)-9,9-dihexylfluorene
CID 150376701

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-9,9-dioctylfluorene?
The IUPAC name of 2-ethynyl-9,9-dioctylfluorene (CID 18442166) is 2-ethynyl-9,9-dioctylfluorene.
What is the SMILES notation for 2-ethynyl-9,9-dioctylfluorene?
The canonical SMILES for 2-ethynyl-9,9-dioctylfluorene is C#Cc1ccc2c(c1)C(CCCCCCCC)(CCCCCCCC)c1ccccc1-2.
What is the InChIKey of 2-ethynyl-9,9-dioctylfluorene?
The InChIKey is HMVPSDYUEFBFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42/c1-4-7-9-11-13-17-23-31(24-18-14-12-10-8-5-2)29-20-16-15-19-27(29)28-22-21-26(6-3)25-30(28)31/h3,15-16,19-22,25H,4-5,7-14,17-18,23-24H2,1-2H3.
What are the key properties of 2-ethynyl-9,9-dioctylfluorene?
2-ethynyl-9,9-dioctylfluorene has a molecular weight of 414.68 g/mol, XLogP of 9.44, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-9,9-dioctylfluorene is sourced from PubChem (CID 18442166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).