CID 173183827

C36H2AlF31LiO — CID 173183827

IUPAC—
SMILESF.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.O=[Al].[H-].[Li+]
InChIInChI=1S/3C12F10.Al.FH.Li.O.H/c3*13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;;;;;/h;;;;1H;;;/q;;;;;+1;;-1
InChIKeyPLIIAUACYJMNPT-UHFFFAOYSA-N
MW1073.27 g/mol
LogP11.00
Rot. Bonds3

About CID 173183827

CID 173183827 (PubChem CID 173183827) has the molecular formula C36H2AlF31LiO and a molecular weight of 1073.27 g/mol.

Molecular Properties

Compound NameCID 173183827
PubChem CID173183827
Molecular FormulaC36H2AlF31LiO
Molecular Weight1073.27 g/mol
Exact Mass1072.96
IUPAC Name—
SMILESF.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.O=[Al].[H-].[Li+]
InChIInChI=1S/3C12F10.Al.FH.Li.O.H/c3*13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;;;;;/h;;;;1H;;;/q;;;;;+1;;-1
InChIKeyPLIIAUACYJMNPT-UHFFFAOYSA-N
XLogP11.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.27
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173183827?
The IUPAC name of CID 173183827 (CID 173183827) is not available.
What is the SMILES notation for CID 173183827?
The canonical SMILES for CID 173183827 is F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.O=[Al].[H-].[Li+].
What is the InChIKey of CID 173183827?
The InChIKey is PLIIAUACYJMNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12F10.Al.FH.Li.O.H/c3*13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;;;;;/h;;;;1H;;;/q;;;;;+1;;-1.
What are the key properties of CID 173183827?
CID 173183827 has a molecular weight of 1073.27 g/mol, XLogP of 11.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173183827 is sourced from PubChem (CID 173183827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).