bromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate

C98H98Br77F7O14 — CID 141260588

IUPACbromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate
SMILESCC(=CC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)CCCCCC(F)(Br)Br)C(=O)OBr.CC(=CC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)CCCCCC(F)(Br)Br)C(=O)OBr.CC(=CC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)CCCCCC(F)(Br)Br)C(=O)OBr.CC(=CC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)CCCCCC(F)(Br)Br)C(=O)OBr.CC(=CC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)CCCCCC(F)(Br)Br)C(=O)OBr.CC(=CC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)CCCCCC(F)(Br)Br)C(=O)OBr.CC(=CC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)CCCCCC(F)(Br)Br)C(=O)OBr
InChIInChI=1S/7C14H14Br11FO2/c7*1-8(9(27)28-25)7-11(17,18)14(23,24)13(21,22)10(15,16)5-3-2-4-6-12(19,20)26/h7*7H,2-6H2,1H3
InChIKeyPTAPTSNTIANHGB-UHFFFAOYSA-N
MW7785.44 g/mol
LogP77.66
Rot. Bonds77

About bromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate

bromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate (PubChem CID 141260588) has the molecular formula C98H98Br77F7O14 and a molecular weight of 7785.44 g/mol. Its IUPAC name is bromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate.

Molecular Properties

Compound Namebromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate
PubChem CID141260588
Molecular FormulaC98H98Br77F7O14
Molecular Weight7785.44 g/mol
Exact Mass7708.40
IUPAC Namebromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate
SMILESCC(=CC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)CCCCCC(F)(Br)Br)C(=O)OBr.CC(=CC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)CCCCCC(F)(Br)Br)C(=O)OBr.CC(=CC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)CCCCCC(F)(Br)Br)C(=O)OBr.CC(=CC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)CCCCCC(F)(Br)Br)C(=O)OBr.CC(=CC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)CCCCCC(F)(Br)Br)C(=O)OBr.CC(=CC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)CCCCCC(F)(Br)Br)C(=O)OBr.CC(=CC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)CCCCCC(F)(Br)Br)C(=O)OBr
InChIInChI=1S/7C14H14Br11FO2/c7*1-8(9(27)28-25)7-11(17,18)14(23,24)13(21,22)10(15,16)5-3-2-4-6-12(19,20)26/h7*7H,2-6H2,1H3
InChIKeyPTAPTSNTIANHGB-UHFFFAOYSA-N
XLogP77.66
TPSA184.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds77
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5007785.44
LogP ≤ 577.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Bromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate
CID 141260589

Frequently Asked Questions

What is the IUPAC name of bromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate?
The IUPAC name of bromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate (CID 141260588) is bromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate.
What is the SMILES notation for bromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate?
The canonical SMILES for bromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate is CC(=CC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)CCCCCC(F)(Br)Br)C(=O)OBr.CC(=CC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)CCCCCC(F)(Br)Br)C(=O)OBr.CC(=CC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)CCCCCC(F)(Br)Br)C(=O)OBr.CC(=CC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)CCCCCC(F)(Br)Br)C(=O)OBr.CC(=CC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)CCCCCC(F)(Br)Br)C(=O)OBr.CC(=CC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)CCCCCC(F)(Br)Br)C(=O)OBr.CC(=CC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)CCCCCC(F)(Br)Br)C(=O)OBr.
What is the InChIKey of bromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate?
The InChIKey is PTAPTSNTIANHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/7C14H14Br11FO2/c7*1-8(9(27)28-25)7-11(17,18)14(23,24)13(21,22)10(15,16)5-3-2-4-6-12(19,20)26/h7*7H,2-6H2,1H3.
What are the key properties of bromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate?
bromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate has a molecular weight of 7785.44 g/mol, XLogP of 77.66, 77 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate is sourced from PubChem (CID 141260588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).