chloro-bis(2,6-ditert-butyl-4-chlorophenoxy)phosphane

C28H40Cl3O2P — CID 23331256

IUPACchloro-bis(2,6-ditert-butyl-4-chlorophenoxy)phosphane
SMILESCC(C)(C)c1cc(Cl)cc(C(C)(C)C)c1OP(Cl)Oc1c(C(C)(C)C)cc(Cl)cc1C(C)(C)C
InChIInChI=1S/C28H40Cl3O2P/c1-25(2,3)19-13-17(29)14-20(26(4,5)6)23(19)32-34(31)33-24-21(27(7,8)9)15-18(30)16-22(24)28(10,11)12/h13-16H,1-12H3
InChIKeyGRYGDASYNYUEHQ-UHFFFAOYSA-N
MW545.96 g/mol
LogP11.11
Rot. Bonds4

About chloro-bis(2,6-ditert-butyl-4-chlorophenoxy)phosphane

chloro-bis(2,6-ditert-butyl-4-chlorophenoxy)phosphane (PubChem CID 23331256) has the molecular formula C28H40Cl3O2P and a molecular weight of 545.96 g/mol. Its IUPAC name is chloro-bis(2,6-ditert-butyl-4-chlorophenoxy)phosphane.

Molecular Properties

Compound Namechloro-bis(2,6-ditert-butyl-4-chlorophenoxy)phosphane
PubChem CID23331256
Molecular FormulaC28H40Cl3O2P
Molecular Weight545.96 g/mol
Exact Mass544.18
IUPAC Namechloro-bis(2,6-ditert-butyl-4-chlorophenoxy)phosphane
SMILESCC(C)(C)c1cc(Cl)cc(C(C)(C)C)c1OP(Cl)Oc1c(C(C)(C)C)cc(Cl)cc1C(C)(C)C
InChIInChI=1S/C28H40Cl3O2P/c1-25(2,3)19-13-17(29)14-20(26(4,5)6)23(19)32-34(31)33-24-21(27(7,8)9)15-18(30)16-22(24)28(10,11)12/h13-16H,1-12H3
InChIKeyGRYGDASYNYUEHQ-UHFFFAOYSA-N
XLogP11.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.96
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze chloro-bis(2,6-ditert-butyl-4-chlorophenoxy)phosphane with MolForge

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

Launch Full Analysis

Related Compounds

(3-tert-butyl-5-chloro-2-methoxyphenyl)-chloro-dimethylsilane
CID 18347391
1-(3-tert-butyl-5-chloro-2-methoxyphenyl)ethanone
CID 117354240
2-(2-aminopropan-2-yl)-6-tert-butyl-4-chlorophenol
CID 117356716
chloro-prop-2-ynyl-(2,4,6-tritert-butylphenoxy)phosphane
CID 134879567
chloro-(2,6-ditert-butyl-4-methylphenoxy)-dimethylsilane
CID 13254327
1-tert-butyl-5-chloro-2-fluoro-3-methylbenzene
CID 142362659
(3-tert-butyl-5-chloro-2-prop-2-enoxyphenyl)boronic acid
CID 139965246
2-tert-butyl-4-chloro-1-fluorobenzene
CID 58745497
4-tert-butyl-6-chloro-1,3-benzodioxole
CID 58363516
(3-tert-butyl-5-chloro-2-methoxyphenyl)-(1,2-dimethylcyclopenta-2,4-dien-1-yl)-dimethylsilane
CID 139784661
1-[(3-tert-butyl-5-chloro-2-methoxyphenyl)methyl]cyclopropan-1-ol
CID 117425603
1-tert-butyl-5-chloro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117387399

Frequently Asked Questions

What is the IUPAC name of chloro-bis(2,6-ditert-butyl-4-chlorophenoxy)phosphane?
The IUPAC name of chloro-bis(2,6-ditert-butyl-4-chlorophenoxy)phosphane (CID 23331256) is chloro-bis(2,6-ditert-butyl-4-chlorophenoxy)phosphane.
What is the SMILES notation for chloro-bis(2,6-ditert-butyl-4-chlorophenoxy)phosphane?
The canonical SMILES for chloro-bis(2,6-ditert-butyl-4-chlorophenoxy)phosphane is CC(C)(C)c1cc(Cl)cc(C(C)(C)C)c1OP(Cl)Oc1c(C(C)(C)C)cc(Cl)cc1C(C)(C)C.
What is the InChIKey of chloro-bis(2,6-ditert-butyl-4-chlorophenoxy)phosphane?
The InChIKey is GRYGDASYNYUEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40Cl3O2P/c1-25(2,3)19-13-17(29)14-20(26(4,5)6)23(19)32-34(31)33-24-21(27(7,8)9)15-18(30)16-22(24)28(10,11)12/h13-16H,1-12H3.
What are the key properties of chloro-bis(2,6-ditert-butyl-4-chlorophenoxy)phosphane?
chloro-bis(2,6-ditert-butyl-4-chlorophenoxy)phosphane has a molecular weight of 545.96 g/mol, XLogP of 11.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-bis(2,6-ditert-butyl-4-chlorophenoxy)phosphane is sourced from PubChem (CID 23331256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).