1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione

C53H68O2 — CID 141179723

IUPAC1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(C(=O)CC(=O)c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3ccccc3-4)cc21
InChIInChI=1S/C53H68O2/c1-5-9-13-21-33-52(34-22-14-10-6-2)46-27-19-17-25-42(46)44-31-29-40(37-48(44)52)50(54)39-51(55)41-30-32-45-43-26-18-20-28-47(43)53(49(45)38-41,35-23-15-11-7-3)36-24-16-12-8-4/h17-20,25-32,37-38H,5-16,21-24,33-36,39H2,1-4H3
InChIKeyXFNXLFNUIDFDHF-UHFFFAOYSA-N
MW737.12 g/mol
LogP15.56
Rot. Bonds24

About 1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione

1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione (PubChem CID 141179723) has the molecular formula C53H68O2 and a molecular weight of 737.12 g/mol. Its IUPAC name is 1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione.

Molecular Properties

Compound Name1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione
PubChem CID141179723
Molecular FormulaC53H68O2
Molecular Weight737.12 g/mol
Exact Mass736.52
IUPAC Name1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(C(=O)CC(=O)c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3ccccc3-4)cc21
InChIInChI=1S/C53H68O2/c1-5-9-13-21-33-52(34-22-14-10-6-2)46-27-19-17-25-42(46)44-31-29-40(37-48(44)52)50(54)39-51(55)41-30-32-45-43-26-18-20-28-47(43)53(49(45)38-41,35-23-15-11-7-3)36-24-16-12-8-4/h17-20,25-32,37-38H,5-16,21-24,33-36,39H2,1-4H3
InChIKeyXFNXLFNUIDFDHF-UHFFFAOYSA-N
XLogP15.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.12
LogP ≤ 515.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone
CID 142722854
9,9-dihexylfluorene-2,7-dicarboxylic acid
CID 23089428
[4-[10-[4-(9,9-dihexylfluorene-2-carbonyl)phenyl]anthracen-9-yl]phenyl]-(9,9-dihexylfluoren-2-yl)methanone
CID 102418466
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
2-bromo-1-(9,9-dibutylfluoren-2-yl)propan-1-one
CID 155647575
1-(9,9-dipropylfluoren-2-yl)-2-phenylethanone
CID 129094188
2-bromo-9,9-dihexylfluorene
CID 18674600
tributyl-[(E)-2-(9,9-dioctylfluoren-2-yl)-1,2-difluoroethenyl]stannane
CID 177456187
methyl 3-(9-octylfluoren-9-yl)propanoate
CID 58637208
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione?
The IUPAC name of 1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione (CID 141179723) is 1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione.
What is the SMILES notation for 1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione?
The canonical SMILES for 1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(C(=O)CC(=O)c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3ccccc3-4)cc21.
What is the InChIKey of 1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione?
The InChIKey is XFNXLFNUIDFDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H68O2/c1-5-9-13-21-33-52(34-22-14-10-6-2)46-27-19-17-25-42(46)44-31-29-40(37-48(44)52)50(54)39-51(55)41-30-32-45-43-26-18-20-28-47(43)53(49(45)38-41,35-23-15-11-7-3)36-24-16-12-8-4/h17-20,25-32,37-38H,5-16,21-24,33-36,39H2,1-4H3.
What are the key properties of 1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione?
1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione has a molecular weight of 737.12 g/mol, XLogP of 15.56, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione is sourced from PubChem (CID 141179723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).