(4-tert-butyl-2,6-dimethylphenyl)-[cyclohexyl-(2,6-dichlorobenzoyl)phosphoryl]methanone

C26H31Cl2O3P — CID 22183971

IUPAC(4-tert-butyl-2,6-dimethylphenyl)-[cyclohexyl-(2,6-dichlorobenzoyl)phosphoryl]methanone
SMILESCc1cc(C(C)(C)C)cc(C)c1C(=O)P(=O)(C(=O)c1c(Cl)cccc1Cl)C1CCCCC1
InChIInChI=1S/C26H31Cl2O3P/c1-16-14-18(26(3,4)5)15-17(2)22(16)24(29)32(31,19-10-7-6-8-11-19)25(30)23-20(27)12-9-13-21(23)28/h9,12-15,19H,6-8,10-11H2,1-5H3
InChIKeyTZFXIADXWLJZOM-UHFFFAOYSA-N
MW493.41 g/mol
LogP8.58
Rot. Bonds5

About (4-tert-butyl-2,6-dimethylphenyl)-[cyclohexyl-(2,6-dichlorobenzoyl)phosphoryl]methanone

(4-tert-butyl-2,6-dimethylphenyl)-[cyclohexyl-(2,6-dichlorobenzoyl)phosphoryl]methanone (PubChem CID 22183971) has the molecular formula C26H31Cl2O3P and a molecular weight of 493.41 g/mol. Its IUPAC name is (4-tert-butyl-2,6-dimethylphenyl)-[cyclohexyl-(2,6-dichlorobenzoyl)phosphoryl]methanone.

Molecular Properties

Compound Name(4-tert-butyl-2,6-dimethylphenyl)-[cyclohexyl-(2,6-dichlorobenzoyl)phosphoryl]methanone
PubChem CID22183971
Molecular FormulaC26H31Cl2O3P
Molecular Weight493.41 g/mol
Exact Mass492.14
IUPAC Name(4-tert-butyl-2,6-dimethylphenyl)-[cyclohexyl-(2,6-dichlorobenzoyl)phosphoryl]methanone
SMILESCc1cc(C(C)(C)C)cc(C)c1C(=O)P(=O)(C(=O)c1c(Cl)cccc1Cl)C1CCCCC1
InChIInChI=1S/C26H31Cl2O3P/c1-16-14-18(26(3,4)5)15-17(2)22(16)24(29)32(31,19-10-7-6-8-11-19)25(30)23-20(27)12-9-13-21(23)28/h9,12-15,19H,6-8,10-11H2,1-5H3
InChIKeyTZFXIADXWLJZOM-UHFFFAOYSA-N
XLogP8.58
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.41
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)-[cyclohexyl-(2,6-dichlorobenzoyl)phosphoryl]methanone?
The IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)-[cyclohexyl-(2,6-dichlorobenzoyl)phosphoryl]methanone (CID 22183971) is (4-tert-butyl-2,6-dimethylphenyl)-[cyclohexyl-(2,6-dichlorobenzoyl)phosphoryl]methanone.
What is the SMILES notation for (4-tert-butyl-2,6-dimethylphenyl)-[cyclohexyl-(2,6-dichlorobenzoyl)phosphoryl]methanone?
The canonical SMILES for (4-tert-butyl-2,6-dimethylphenyl)-[cyclohexyl-(2,6-dichlorobenzoyl)phosphoryl]methanone is Cc1cc(C(C)(C)C)cc(C)c1C(=O)P(=O)(C(=O)c1c(Cl)cccc1Cl)C1CCCCC1.
What is the InChIKey of (4-tert-butyl-2,6-dimethylphenyl)-[cyclohexyl-(2,6-dichlorobenzoyl)phosphoryl]methanone?
The InChIKey is TZFXIADXWLJZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2O3P/c1-16-14-18(26(3,4)5)15-17(2)22(16)24(29)32(31,19-10-7-6-8-11-19)25(30)23-20(27)12-9-13-21(23)28/h9,12-15,19H,6-8,10-11H2,1-5H3.
What are the key properties of (4-tert-butyl-2,6-dimethylphenyl)-[cyclohexyl-(2,6-dichlorobenzoyl)phosphoryl]methanone?
(4-tert-butyl-2,6-dimethylphenyl)-[cyclohexyl-(2,6-dichlorobenzoyl)phosphoryl]methanone has a molecular weight of 493.41 g/mol, XLogP of 8.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2,6-dimethylphenyl)-[cyclohexyl-(2,6-dichlorobenzoyl)phosphoryl]methanone is sourced from PubChem (CID 22183971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).