14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione

C33H44Br2O2 — CID 21044167

IUPAC14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione
SMILESCCCCCCC1(CCCCCCCCCCC(=O)CC(C)=O)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C33H44Br2O2/c1-3-4-5-13-20-33(21-14-11-9-7-6-8-10-12-15-28(37)22-25(2)36)31-23-26(34)16-18-29(31)30-19-17-27(35)24-32(30)33/h16-19,23-24H,3-15,20-22H2,1-2H3
InChIKeyDLVSRFKLFHYFPZ-UHFFFAOYSA-N
MW632.52 g/mol
LogP10.90
Rot. Bonds18

About 14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione

14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione (PubChem CID 21044167) has the molecular formula C33H44Br2O2 and a molecular weight of 632.52 g/mol. Its IUPAC name is 14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione.

Molecular Properties

Compound Name14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione
PubChem CID21044167
Molecular FormulaC33H44Br2O2
Molecular Weight632.52 g/mol
Exact Mass630.17
IUPAC Name14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione
SMILESCCCCCCC1(CCCCCCCCCCC(=O)CC(C)=O)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C33H44Br2O2/c1-3-4-5-13-20-33(21-14-11-9-7-6-8-10-12-15-28(37)22-25(2)36)31-23-26(34)16-18-29(31)30-19-17-27(35)24-32(30)33/h16-19,23-24H,3-15,20-22H2,1-2H3
InChIKeyDLVSRFKLFHYFPZ-UHFFFAOYSA-N
XLogP10.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.52
LogP ≤ 510.90
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

2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
2-bromo-9,9-dihexylfluorene
CID 18674600
2-bromo-7-(7-bromo-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluorene
CID 58676153
2-bromo-7-[7-[7-(7-bromo-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene
CID 101349913
3-(2,7-dibromo-9-hexylfluoren-9-yl)propan-1-amine
CID 146448745
ethyl 6-[2,7-dibromo-9-(6-ethoxy-6-oxohexyl)fluoren-9-yl]hexanoate
CID 122396592
2-bromo-9,9-dihexyl-7-iodofluorene
CID 18448199
CID 59561089
CID 59561089
2,7-dibromo-9,10-dioctylphenanthrene-9,10-diol
CID 59479587
4-(7-bromo-9,9-dioctylfluorene-2-carbonyl)benzonitrile
CID 162693481
2,7-dibromo-9,9-bis(6-bromohexyl)fluorene;ethane
CID 143104175
6-[2,7-dibromo-9-(6-hydroxyhexyl)fluoren-9-yl]hexan-1-ol
CID 86231316

Frequently Asked Questions

What is the IUPAC name of 14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione?
The IUPAC name of 14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione (CID 21044167) is 14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione.
What is the SMILES notation for 14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione?
The canonical SMILES for 14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione is CCCCCCC1(CCCCCCCCCCC(=O)CC(C)=O)c2cc(Br)ccc2-c2ccc(Br)cc21.
What is the InChIKey of 14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione?
The InChIKey is DLVSRFKLFHYFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44Br2O2/c1-3-4-5-13-20-33(21-14-11-9-7-6-8-10-12-15-28(37)22-25(2)36)31-23-26(34)16-18-29(31)30-19-17-27(35)24-32(30)33/h16-19,23-24H,3-15,20-22H2,1-2H3.
What are the key properties of 14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione?
14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione has a molecular weight of 632.52 g/mol, XLogP of 10.90, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione is sourced from PubChem (CID 21044167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).