lithium [2,6-bis(trifluoromethyl)phenyl]-[2,4,6-tri(propan-2-yloxy)phenyl]phosphanylmethanone

C24H27F6LiO4P+ — CID 18514583

IUPAClithium [2,6-bis(trifluoromethyl)phenyl]-[2,4,6-tri(propan-2-yloxy)phenyl]phosphanylmethanone
SMILESCC(C)Oc1cc(OC(C)C)c(PC(=O)c2c(C(F)(F)F)cccc2C(F)(F)F)c(OC(C)C)c1.[Li+]
InChIInChI=1S/C24H27F6O4P.Li/c1-12(2)32-15-10-18(33-13(3)4)21(19(11-15)34-14(5)6)35-22(31)20-16(23(25,26)27)8-7-9-17(20)24(28,29)30;/h7-14,35H,1-6H3;/q;+1
InChIKeyLMCQPPKPCFQQAD-UHFFFAOYSA-N
MW531.38 g/mol
LogP4.23
Rot. Bonds9

About lithium [2,6-bis(trifluoromethyl)phenyl]-[2,4,6-tri(propan-2-yloxy)phenyl]phosphanylmethanone

lithium [2,6-bis(trifluoromethyl)phenyl]-[2,4,6-tri(propan-2-yloxy)phenyl]phosphanylmethanone (PubChem CID 18514583) has the molecular formula C24H27F6LiO4P+ and a molecular weight of 531.38 g/mol. Its IUPAC name is lithium [2,6-bis(trifluoromethyl)phenyl]-[2,4,6-tri(propan-2-yloxy)phenyl]phosphanylmethanone.

Molecular Properties

Compound Namelithium [2,6-bis(trifluoromethyl)phenyl]-[2,4,6-tri(propan-2-yloxy)phenyl]phosphanylmethanone
PubChem CID18514583
Molecular FormulaC24H27F6LiO4P+
Molecular Weight531.38 g/mol
Exact Mass531.17
IUPAC Namelithium [2,6-bis(trifluoromethyl)phenyl]-[2,4,6-tri(propan-2-yloxy)phenyl]phosphanylmethanone
SMILESCC(C)Oc1cc(OC(C)C)c(PC(=O)c2c(C(F)(F)F)cccc2C(F)(F)F)c(OC(C)C)c1.[Li+]
InChIInChI=1S/C24H27F6O4P.Li/c1-12(2)32-15-10-18(33-13(3)4)21(19(11-15)34-14(5)6)35-22(31)20-16(23(25,26)27)8-7-9-17(20)24(28,29)30;/h7-14,35H,1-6H3;/q;+1
InChIKeyLMCQPPKPCFQQAD-UHFFFAOYSA-N
XLogP4.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.38
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium [2,6-bis(trifluoromethyl)phenyl]-[2,4,6-tri(propan-2-yloxy)phenyl]phosphanylmethanone?
The IUPAC name of lithium [2,6-bis(trifluoromethyl)phenyl]-[2,4,6-tri(propan-2-yloxy)phenyl]phosphanylmethanone (CID 18514583) is lithium [2,6-bis(trifluoromethyl)phenyl]-[2,4,6-tri(propan-2-yloxy)phenyl]phosphanylmethanone.
What is the SMILES notation for lithium [2,6-bis(trifluoromethyl)phenyl]-[2,4,6-tri(propan-2-yloxy)phenyl]phosphanylmethanone?
The canonical SMILES for lithium [2,6-bis(trifluoromethyl)phenyl]-[2,4,6-tri(propan-2-yloxy)phenyl]phosphanylmethanone is CC(C)Oc1cc(OC(C)C)c(PC(=O)c2c(C(F)(F)F)cccc2C(F)(F)F)c(OC(C)C)c1.[Li+].
What is the InChIKey of lithium [2,6-bis(trifluoromethyl)phenyl]-[2,4,6-tri(propan-2-yloxy)phenyl]phosphanylmethanone?
The InChIKey is LMCQPPKPCFQQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F6O4P.Li/c1-12(2)32-15-10-18(33-13(3)4)21(19(11-15)34-14(5)6)35-22(31)20-16(23(25,26)27)8-7-9-17(20)24(28,29)30;/h7-14,35H,1-6H3;/q;+1.
What are the key properties of lithium [2,6-bis(trifluoromethyl)phenyl]-[2,4,6-tri(propan-2-yloxy)phenyl]phosphanylmethanone?
lithium [2,6-bis(trifluoromethyl)phenyl]-[2,4,6-tri(propan-2-yloxy)phenyl]phosphanylmethanone has a molecular weight of 531.38 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [2,6-bis(trifluoromethyl)phenyl]-[2,4,6-tri(propan-2-yloxy)phenyl]phosphanylmethanone is sourced from PubChem (CID 18514583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).