lithium 1,3-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzene-5-ide

C28H15F34Li — CID 87784739

IUPAClithium 1,3-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzene-5-ide
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCc1c[c-]cc(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.[Li+]
InChIInChI=1S/C28H15F34.Li/c29-13(30,15(33,34)17(37,38)19(41,42)21(45,46)23(49,50)25(53,54)27(57,58)59)8-2-6-11-4-1-5-12(10-11)7-3-9-14(31,32)16(35,36)18(39,40)20(43,44)22(47,48)24(51,52)26(55,56)28(60,61)62;/h4-5,10H,2-3,6-9H2;/q-1;+1
InChIKeyIYNQBTUHLMADOX-UHFFFAOYSA-N
MW1004.30 g/mol
LogP11.15
Rot. Bonds20

About lithium 1,3-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzene-5-ide

lithium 1,3-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzene-5-ide (PubChem CID 87784739) has the molecular formula C28H15F34Li and a molecular weight of 1004.30 g/mol. Its IUPAC name is lithium 1,3-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzene-5-ide.

Molecular Properties

Compound Namelithium 1,3-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzene-5-ide
PubChem CID87784739
Molecular FormulaC28H15F34Li
Molecular Weight1004.30 g/mol
Exact Mass1004.08
IUPAC Namelithium 1,3-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzene-5-ide
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCc1c[c-]cc(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.[Li+]
InChIInChI=1S/C28H15F34.Li/c29-13(30,15(33,34)17(37,38)19(41,42)21(45,46)23(49,50)25(53,54)27(57,58)59)8-2-6-11-4-1-5-12(10-11)7-3-9-14(31,32)16(35,36)18(39,40)20(43,44)22(47,48)24(51,52)26(55,56)28(60,61)62;/h4-5,10H,2-3,6-9H2;/q-1;+1
InChIKeyIYNQBTUHLMADOX-UHFFFAOYSA-N
XLogP11.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.30
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium 1,3-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzene-5-ide?
The IUPAC name of lithium 1,3-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzene-5-ide (CID 87784739) is lithium 1,3-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzene-5-ide.
What is the SMILES notation for lithium 1,3-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzene-5-ide?
The canonical SMILES for lithium 1,3-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzene-5-ide is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCc1c[c-]cc(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.[Li+].
What is the InChIKey of lithium 1,3-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzene-5-ide?
The InChIKey is IYNQBTUHLMADOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15F34.Li/c29-13(30,15(33,34)17(37,38)19(41,42)21(45,46)23(49,50)25(53,54)27(57,58)59)8-2-6-11-4-1-5-12(10-11)7-3-9-14(31,32)16(35,36)18(39,40)20(43,44)22(47,48)24(51,52)26(55,56)28(60,61)62;/h4-5,10H,2-3,6-9H2;/q-1;+1.
What are the key properties of lithium 1,3-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzene-5-ide?
lithium 1,3-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzene-5-ide has a molecular weight of 1004.30 g/mol, XLogP of 11.15, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1,3-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzene-5-ide is sourced from PubChem (CID 87784739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).