1-(2-ethynylphenyl)-9,9-dihexylfluorene

C33H38 — CID 150376701

IUPAC1-(2-ethynylphenyl)-9,9-dihexylfluorene
SMILESC#Cc1ccccc1-c1cccc2c1C(CCCCCC)(CCCCCC)c1ccccc1-2
InChIInChI=1S/C33H38/c1-4-7-9-15-24-33(25-16-10-8-5-2)31-23-14-13-20-28(31)30-22-17-21-29(32(30)33)27-19-12-11-18-26(27)6-3/h3,11-14,17-23H,4-5,7-10,15-16,24-25H2,1-2H3
InChIKeyGYVUPDCMMBBUCI-UHFFFAOYSA-N
MW434.67 g/mol
LogP9.54
Rot. Bonds11

About 1-(2-ethynylphenyl)-9,9-dihexylfluorene

1-(2-ethynylphenyl)-9,9-dihexylfluorene (PubChem CID 150376701) has the molecular formula C33H38 and a molecular weight of 434.67 g/mol. Its IUPAC name is 1-(2-ethynylphenyl)-9,9-dihexylfluorene.

Molecular Properties

Compound Name1-(2-ethynylphenyl)-9,9-dihexylfluorene
PubChem CID150376701
Molecular FormulaC33H38
Molecular Weight434.67 g/mol
Exact Mass434.30
IUPAC Name1-(2-ethynylphenyl)-9,9-dihexylfluorene
SMILESC#Cc1ccccc1-c1cccc2c1C(CCCCCC)(CCCCCC)c1ccccc1-2
InChIInChI=1S/C33H38/c1-4-7-9-15-24-33(25-16-10-8-5-2)31-23-14-13-20-28(31)30-22-17-21-29(32(30)33)27-19-12-11-18-26(27)6-3/h3,11-14,17-23H,4-5,7-10,15-16,24-25H2,1-2H3
InChIKeyGYVUPDCMMBBUCI-UHFFFAOYSA-N
XLogP9.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 59.54
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

9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
2-ethynyl-9,9-dioctylfluorene
CID 18442166
4-(9,9-dihexylfluoren-1-yl)phenol
CID 174851586
2-(9,9-dibutyl-2-ethynylfluoren-1-yl)ethanol
CID 141464363
9,9-bis(10-nonylsulfanyldecyl)fluorene
CID 102382728
2-(7-hexyl-7-methyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl)benzonitrile
CID 70520636
2-[9,9-dioctyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 141374528
9,9-dioctylfluorene;ethane;fluoren-9-one;methane
CID 158051918
CID 162235627
CID 162235627
9,9-dioctylfluorene;2-methylpyrimidine
CID 174872093
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynylphenyl)-9,9-dihexylfluorene?
The IUPAC name of 1-(2-ethynylphenyl)-9,9-dihexylfluorene (CID 150376701) is 1-(2-ethynylphenyl)-9,9-dihexylfluorene.
What is the SMILES notation for 1-(2-ethynylphenyl)-9,9-dihexylfluorene?
The canonical SMILES for 1-(2-ethynylphenyl)-9,9-dihexylfluorene is C#Cc1ccccc1-c1cccc2c1C(CCCCCC)(CCCCCC)c1ccccc1-2.
What is the InChIKey of 1-(2-ethynylphenyl)-9,9-dihexylfluorene?
The InChIKey is GYVUPDCMMBBUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38/c1-4-7-9-15-24-33(25-16-10-8-5-2)31-23-14-13-20-28(31)30-22-17-21-29(32(30)33)27-19-12-11-18-26(27)6-3/h3,11-14,17-23H,4-5,7-10,15-16,24-25H2,1-2H3.
What are the key properties of 1-(2-ethynylphenyl)-9,9-dihexylfluorene?
1-(2-ethynylphenyl)-9,9-dihexylfluorene has a molecular weight of 434.67 g/mol, XLogP of 9.54, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethynylphenyl)-9,9-dihexylfluorene is sourced from PubChem (CID 150376701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).