CID 6394569

C16H20Al2F27O5Tl3 — CID 6394569

IUPAC—
SMILESCC(O)(C(F)(F)F)C(F)(F)F.CC(O)(C(F)(F)F)C(F)(F)F.CC(O)(C(F)(F)F)C(F)(F)F.CC(O)(C(F)(F)F)C(F)(F)F.F[Tl].F[Tl]F.O.[AlH2].[Al].[Tl]
InChIInChI=1S/4C4H4F6O.2Al.3FH.H2O.3Tl.2H/c4*1-2(11,3(5,6)7)4(8,9)10;;;;;;;;;;;/h4*11H,1H3;;;3*1H;1H2;;;;;/q;;;;;;;;;;;+1;+2;;/p-3
InChIKeyDJWMPZDUHOMBGW-UHFFFAOYSA-K
MW1472.39 g/mol
LogP5.44
Rot. Bonds

About CID 6394569

CID 6394569 (PubChem CID 6394569) has the molecular formula C16H20Al2F27O5Tl3 and a molecular weight of 1472.39 g/mol.

Molecular Properties

Compound NameCID 6394569
PubChem CID6394569
Molecular FormulaC16H20Al2F27O5Tl3
Molecular Weight1472.39 g/mol
Exact Mass1473.97
IUPAC Name—
SMILESCC(O)(C(F)(F)F)C(F)(F)F.CC(O)(C(F)(F)F)C(F)(F)F.CC(O)(C(F)(F)F)C(F)(F)F.CC(O)(C(F)(F)F)C(F)(F)F.F[Tl].F[Tl]F.O.[AlH2].[Al].[Tl]
InChIInChI=1S/4C4H4F6O.2Al.3FH.H2O.3Tl.2H/c4*1-2(11,3(5,6)7)4(8,9)10;;;;;;;;;;;/h4*11H,1H3;;;3*1H;1H2;;;;;/q;;;;;;;;;;;+1;+2;;/p-3
InChIKeyDJWMPZDUHOMBGW-UHFFFAOYSA-K
XLogP5.44
TPSA112.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001472.39
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 6394569?
The IUPAC name of CID 6394569 (CID 6394569) is not available.
What is the SMILES notation for CID 6394569?
The canonical SMILES for CID 6394569 is CC(O)(C(F)(F)F)C(F)(F)F.CC(O)(C(F)(F)F)C(F)(F)F.CC(O)(C(F)(F)F)C(F)(F)F.CC(O)(C(F)(F)F)C(F)(F)F.F[Tl].F[Tl]F.O.[AlH2].[Al].[Tl].
What is the InChIKey of CID 6394569?
The InChIKey is DJWMPZDUHOMBGW-UHFFFAOYSA-K. The full InChI is InChI=1S/4C4H4F6O.2Al.3FH.H2O.3Tl.2H/c4*1-2(11,3(5,6)7)4(8,9)10;;;;;;;;;;;/h4*11H,1H3;;;3*1H;1H2;;;;;/q;;;;;;;;;;;+1;+2;;/p-3.
What are the key properties of CID 6394569?
CID 6394569 has a molecular weight of 1472.39 g/mol, XLogP of 5.44, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6394569 is sourced from PubChem (CID 6394569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).