2-tert-butyl-6-[dimethyl-(2,3,4,5,6-pentafluoro-N-methylanilino)silyl]phenol;dichlorozirconium

C19H22Cl2F5NOSiZr — CID 123669812

About 2-tert-butyl-6-[dimethyl-(2,3,4,5,6-pentafluoro-N-methylanilino)silyl]phenol;dichlorozirconium

2-tert-butyl-6-[dimethyl-(2,3,4,5,6-pentafluoro-N-methylanilino)silyl]phenol;dichlorozirconium (PubChem CID 123669812) has the molecular formula C19H22Cl2F5NOSiZr and a molecular weight of 565.60 g/mol. Its IUPAC name is 2-tert-butyl-6-[dimethyl-(2,3,4,5,6-pentafluoro-N-methylanilino)silyl]phenol;dichlorozirconium.

Molecular Properties

• Compound Name: 2-tert-butyl-6-[dimethyl-(2,3,4,5,6-pentafluoro-N-methylanilino)silyl]phenol;dichlorozirconium
• PubChem CID: 123669812
• Molecular Formula: C19H22Cl2F5NOSiZr
• Molecular Weight: 565.60 g/mol
• Exact Mass: 562.98
• IUPAC Name: 2-tert-butyl-6-[dimethyl-(2,3,4,5,6-pentafluoro-N-methylanilino)silyl]phenol;dichlorozirconium
• SMILES: CN(c1c(F)c(F)c(F)c(F)c1F)[Si](C)(C)c1cccc(C(C)(C)C)c1O.Cl[Zr]Cl
• InChI: InChI=1S/C19H22F5NOSi.2ClH.Zr/c1-19(2,3)10-8-7-9-11(18(10)26)27(5,6)25(4)17-15(23)13(21)12(20)14(22)16(17)24;;;/h7-9,26H,1-6H3;2*1H;/q;;;+2/p-2
• InChIKey: PZDKJLBIAOEHTB-UHFFFAOYSA-L
• XLogP: 6.31
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[dimethyl-(2,3,4,5,6-pentafluoro-N-methylanilino)silyl]phenol;dichlorozirconium?

The IUPAC name of 2-tert-butyl-6-[dimethyl-(2,3,4,5,6-pentafluoro-N-methylanilino)silyl]phenol;dichlorozirconium (CID 123669812) is 2-tert-butyl-6-[dimethyl-(2,3,4,5,6-pentafluoro-N-methylanilino)silyl]phenol;dichlorozirconium.

What is the SMILES notation for 2-tert-butyl-6-[dimethyl-(2,3,4,5,6-pentafluoro-N-methylanilino)silyl]phenol;dichlorozirconium?

The canonical SMILES for 2-tert-butyl-6-[dimethyl-(2,3,4,5,6-pentafluoro-N-methylanilino)silyl]phenol;dichlorozirconium is CN(c1c(F)c(F)c(F)c(F)c1F)[Si](C)(C)c1cccc(C(C)(C)C)c1O.Cl[Zr]Cl.

What is the InChIKey of 2-tert-butyl-6-[dimethyl-(2,3,4,5,6-pentafluoro-N-methylanilino)silyl]phenol;dichlorozirconium?

The InChIKey is PZDKJLBIAOEHTB-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H22F5NOSi.2ClH.Zr/c1-19(2,3)10-8-7-9-11(18(10)26)27(5,6)25(4)17-15(23)13(21)12(20)14(22)16(17)24;;;/h7-9,26H,1-6H3;2*1H;/q;;;+2/p-2.

What are the key properties of 2-tert-butyl-6-[dimethyl-(2,3,4,5,6-pentafluoro-N-methylanilino)silyl]phenol;dichlorozirconium?

2-tert-butyl-6-[dimethyl-(2,3,4,5,6-pentafluoro-N-methylanilino)silyl]phenol;dichlorozirconium has a molecular weight of 565.60 g/mol, XLogP of 6.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-[dimethyl-(2,3,4,5,6-pentafluoro-N-methylanilino)silyl]phenol;dichlorozirconium is sourced from PubChem (CID 123669812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).