6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane

C36H38BCl2F6IN8O2 — CID 158769343

IUPAC6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
SMILESCC.CC1(C)OB(c2ccc(C(F)(F)F)cc2)OC1(C)C.CCn1c(-c2ccc(C(F)(F)F)cc2)nc2c(Cl)ncnc21.CCn1c(I)nc2c(Cl)ncnc21
InChIInChI=1S/C14H10ClF3N4.C13H16BF3O2.C7H6ClIN4.C2H6/c1-2-22-12(21-10-11(15)19-7-20-13(10)22)8-3-5-9(6-4-8)14(16,17)18;1-11(2)12(3,4)19-14(18-11)10-7-5-9(6-8-10)13(15,16)17;1-2-13-6-4(12-7(13)9)5(8)10-3-11-6;1-2/h3-7H,2H2,1H3;5-8H,1-4H3;3H,2H2,1H3;1-2H3
InChIKeyIPRAHUPZZFVHNU-UHFFFAOYSA-N
MW937.36 g/mol
LogP10.32
Rot. Bonds4

About 6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane

6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane (PubChem CID 158769343) has the molecular formula C36H38BCl2F6IN8O2 and a molecular weight of 937.36 g/mol. Its IUPAC name is 6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
PubChem CID158769343
Molecular FormulaC36H38BCl2F6IN8O2
Molecular Weight937.36 g/mol
Exact Mass936.15
IUPAC Name6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
SMILESCC.CC1(C)OB(c2ccc(C(F)(F)F)cc2)OC1(C)C.CCn1c(-c2ccc(C(F)(F)F)cc2)nc2c(Cl)ncnc21.CCn1c(I)nc2c(Cl)ncnc21
InChIInChI=1S/C14H10ClF3N4.C13H16BF3O2.C7H6ClIN4.C2H6/c1-2-22-12(21-10-11(15)19-7-20-13(10)22)8-3-5-9(6-4-8)14(16,17)18;1-11(2)12(3,4)19-14(18-11)10-7-5-9(6-8-10)13(15,16)17;1-2-13-6-4(12-7(13)9)5(8)10-3-11-6;1-2/h3-7H,2H2,1H3;5-8H,1-4H3;3H,2H2,1H3;1-2H3
InChIKeyIPRAHUPZZFVHNU-UHFFFAOYSA-N
XLogP10.32
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.36
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane (CID 158769343) is 6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane is CC.CC1(C)OB(c2ccc(C(F)(F)F)cc2)OC1(C)C.CCn1c(-c2ccc(C(F)(F)F)cc2)nc2c(Cl)ncnc21.CCn1c(I)nc2c(Cl)ncnc21.
What is the InChIKey of 6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is IPRAHUPZZFVHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N4.C13H16BF3O2.C7H6ClIN4.C2H6/c1-2-22-12(21-10-11(15)19-7-20-13(10)22)8-3-5-9(6-4-8)14(16,17)18;1-11(2)12(3,4)19-14(18-11)10-7-5-9(6-8-10)13(15,16)17;1-2-13-6-4(12-7(13)9)5(8)10-3-11-6;1-2/h3-7H,2H2,1H3;5-8H,1-4H3;3H,2H2,1H3;1-2H3.
What are the key properties of 6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 937.36 g/mol, XLogP of 10.32, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 158769343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).