9,9-dioctylfluorene;ethane;fluoren-9-one;methane

C52H82O — CID 158051918

IUPAC9,9-dioctylfluorene;ethane;fluoren-9-one;methane
SMILESC.C.CC.CC.CC.CC.CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccccc21.O=C1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H42.C13H8O.4C2H6.2CH4/c1-3-5-7-9-11-17-23-29(24-18-12-10-8-6-4-2)27-21-15-13-19-25(27)26-20-14-16-22-28(26)29;14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;4*1-2;;/h13-16,19-22H,3-12,17-18,23-24H2,1-2H3;1-8H;4*1-2H3;2*1H4
InChIKeyFJOWMBABPMYOIQ-UHFFFAOYSA-N
MW723.23 g/mol
LogP17.73
Rot. Bonds14

About 9,9-dioctylfluorene;ethane;fluoren-9-one;methane

9,9-dioctylfluorene;ethane;fluoren-9-one;methane (PubChem CID 158051918) has the molecular formula C52H82O and a molecular weight of 723.23 g/mol. Its IUPAC name is 9,9-dioctylfluorene;ethane;fluoren-9-one;methane.

Molecular Properties

Compound Name9,9-dioctylfluorene;ethane;fluoren-9-one;methane
PubChem CID158051918
Molecular FormulaC52H82O
Molecular Weight723.23 g/mol
Exact Mass722.64
IUPAC Name9,9-dioctylfluorene;ethane;fluoren-9-one;methane
SMILESC.C.CC.CC.CC.CC.CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccccc21.O=C1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H42.C13H8O.4C2H6.2CH4/c1-3-5-7-9-11-17-23-29(24-18-12-10-8-6-4-2)27-21-15-13-19-25(27)26-20-14-16-22-28(26)29;14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;4*1-2;;/h13-16,19-22H,3-12,17-18,23-24H2,1-2H3;1-8H;4*1-2H3;2*1H4
InChIKeyFJOWMBABPMYOIQ-UHFFFAOYSA-N
XLogP17.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.23
LogP ≤ 517.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
10,10-dibutylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,21-dione
CID 102139289
9,9-bis(10-nonylsulfanyldecyl)fluorene
CID 102382728
2,7-bis(9,9-dibutylfluoren-2-yl)fluoren-9-one
CID 102430700
CID 162235627
CID 162235627
9,9-dioctylfluorene;2-methylpyrimidine
CID 174872093
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
2-bromo-9,9-dihexylfluorene
CID 18674600
3-bromo-9,9-dioctylfluorene
CID 139567905
methyl 3-(9-octylfluoren-9-yl)propanoate
CID 58637208
ethane;pentane;spiro[anthracene-10,9'-fluorene]-9-one
CID 145141173

Frequently Asked Questions

What is the IUPAC name of 9,9-dioctylfluorene;ethane;fluoren-9-one;methane?
The IUPAC name of 9,9-dioctylfluorene;ethane;fluoren-9-one;methane (CID 158051918) is 9,9-dioctylfluorene;ethane;fluoren-9-one;methane.
What is the SMILES notation for 9,9-dioctylfluorene;ethane;fluoren-9-one;methane?
The canonical SMILES for 9,9-dioctylfluorene;ethane;fluoren-9-one;methane is C.C.CC.CC.CC.CC.CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccccc21.O=C1c2ccccc2-c2ccccc21.
What is the InChIKey of 9,9-dioctylfluorene;ethane;fluoren-9-one;methane?
The InChIKey is FJOWMBABPMYOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42.C13H8O.4C2H6.2CH4/c1-3-5-7-9-11-17-23-29(24-18-12-10-8-6-4-2)27-21-15-13-19-25(27)26-20-14-16-22-28(26)29;14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;4*1-2;;/h13-16,19-22H,3-12,17-18,23-24H2,1-2H3;1-8H;4*1-2H3;2*1H4.
What are the key properties of 9,9-dioctylfluorene;ethane;fluoren-9-one;methane?
9,9-dioctylfluorene;ethane;fluoren-9-one;methane has a molecular weight of 723.23 g/mol, XLogP of 17.73, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dioctylfluorene;ethane;fluoren-9-one;methane is sourced from PubChem (CID 158051918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).