lithium (2,3,5,6-tetrachlorobenzoyl)-(2,4,4-trimethylpentyl)phosphanide

C15H18Cl4LiOP — CID 141023037

IUPAClithium (2,3,5,6-tetrachlorobenzoyl)-(2,4,4-trimethylpentyl)phosphanide
SMILESCC(C[P-]C(=O)c1c(Cl)c(Cl)cc(Cl)c1Cl)CC(C)(C)C.[Li+]
InChIInChI=1S/C15H18Cl4OP.Li/c1-8(6-15(2,3)4)7-21-14(20)11-12(18)9(16)5-10(17)13(11)19;/h5,8H,6-7H2,1-4H3;/q-1;+1
InChIKeyBBOUMCYUGGCLKA-UHFFFAOYSA-N
MW394.04 g/mol
LogP4.46
Rot. Bonds5

About lithium (2,3,5,6-tetrachlorobenzoyl)-(2,4,4-trimethylpentyl)phosphanide

lithium (2,3,5,6-tetrachlorobenzoyl)-(2,4,4-trimethylpentyl)phosphanide (PubChem CID 141023037) has the molecular formula C15H18Cl4LiOP and a molecular weight of 394.04 g/mol. Its IUPAC name is lithium (2,3,5,6-tetrachlorobenzoyl)-(2,4,4-trimethylpentyl)phosphanide.

Molecular Properties

Compound Namelithium (2,3,5,6-tetrachlorobenzoyl)-(2,4,4-trimethylpentyl)phosphanide
PubChem CID141023037
Molecular FormulaC15H18Cl4LiOP
Molecular Weight394.04 g/mol
Exact Mass392.00
IUPAC Namelithium (2,3,5,6-tetrachlorobenzoyl)-(2,4,4-trimethylpentyl)phosphanide
SMILESCC(C[P-]C(=O)c1c(Cl)c(Cl)cc(Cl)c1Cl)CC(C)(C)C.[Li+]
InChIInChI=1S/C15H18Cl4OP.Li/c1-8(6-15(2,3)4)7-21-14(20)11-12(18)9(16)5-10(17)13(11)19;/h5,8H,6-7H2,1-4H3;/q-1;+1
InChIKeyBBOUMCYUGGCLKA-UHFFFAOYSA-N
XLogP4.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.04
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze lithium (2,3,5,6-tetrachlorobenzoyl)-(2,4,4-trimethylpentyl)phosphanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of lithium (2,3,5,6-tetrachlorobenzoyl)-(2,4,4-trimethylpentyl)phosphanide?
The IUPAC name of lithium (2,3,5,6-tetrachlorobenzoyl)-(2,4,4-trimethylpentyl)phosphanide (CID 141023037) is lithium (2,3,5,6-tetrachlorobenzoyl)-(2,4,4-trimethylpentyl)phosphanide.
What is the SMILES notation for lithium (2,3,5,6-tetrachlorobenzoyl)-(2,4,4-trimethylpentyl)phosphanide?
The canonical SMILES for lithium (2,3,5,6-tetrachlorobenzoyl)-(2,4,4-trimethylpentyl)phosphanide is CC(C[P-]C(=O)c1c(Cl)c(Cl)cc(Cl)c1Cl)CC(C)(C)C.[Li+].
What is the InChIKey of lithium (2,3,5,6-tetrachlorobenzoyl)-(2,4,4-trimethylpentyl)phosphanide?
The InChIKey is BBOUMCYUGGCLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl4OP.Li/c1-8(6-15(2,3)4)7-21-14(20)11-12(18)9(16)5-10(17)13(11)19;/h5,8H,6-7H2,1-4H3;/q-1;+1.
What are the key properties of lithium (2,3,5,6-tetrachlorobenzoyl)-(2,4,4-trimethylpentyl)phosphanide?
lithium (2,3,5,6-tetrachlorobenzoyl)-(2,4,4-trimethylpentyl)phosphanide has a molecular weight of 394.04 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2,3,5,6-tetrachlorobenzoyl)-(2,4,4-trimethylpentyl)phosphanide is sourced from PubChem (CID 141023037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).