chloro-[5-[chloro-(2,2,6,6-tetramethylpiperidin-1-yl)boranyl]thiophen-2-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)borane

C22H38B2Cl2N2S — CID 12973671

IUPACchloro-[5-[chloro-(2,2,6,6-tetramethylpiperidin-1-yl)boranyl]thiophen-2-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)borane
SMILESCC1(C)CCCC(C)(C)N1B(Cl)c1ccc(B(Cl)N2C(C)(C)CCCC2(C)C)s1
InChIInChI=1S/C22H38B2Cl2N2S/c1-19(2)13-9-14-20(3,4)27(19)23(25)17-11-12-18(29-17)24(26)28-21(5,6)15-10-16-22(28,7)8/h11-12H,9-10,13-16H2,1-8H3
InChIKeyDCODMCUBFYRBJZ-UHFFFAOYSA-N
MW455.16 g/mol
LogP5.70
Rot. Bonds4

About chloro-[5-[chloro-(2,2,6,6-tetramethylpiperidin-1-yl)boranyl]thiophen-2-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)borane

chloro-[5-[chloro-(2,2,6,6-tetramethylpiperidin-1-yl)boranyl]thiophen-2-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)borane (PubChem CID 12973671) has the molecular formula C22H38B2Cl2N2S and a molecular weight of 455.16 g/mol. Its IUPAC name is chloro-[5-[chloro-(2,2,6,6-tetramethylpiperidin-1-yl)boranyl]thiophen-2-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)borane.

Molecular Properties

Compound Namechloro-[5-[chloro-(2,2,6,6-tetramethylpiperidin-1-yl)boranyl]thiophen-2-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)borane
PubChem CID12973671
Molecular FormulaC22H38B2Cl2N2S
Molecular Weight455.16 g/mol
Exact Mass454.23
IUPAC Namechloro-[5-[chloro-(2,2,6,6-tetramethylpiperidin-1-yl)boranyl]thiophen-2-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)borane
SMILESCC1(C)CCCC(C)(C)N1B(Cl)c1ccc(B(Cl)N2C(C)(C)CCCC2(C)C)s1
InChIInChI=1S/C22H38B2Cl2N2S/c1-19(2)13-9-14-20(3,4)27(19)23(25)17-11-12-18(29-17)24(26)28-21(5,6)15-10-16-22(28,7)8/h11-12H,9-10,13-16H2,1-8H3
InChIKeyDCODMCUBFYRBJZ-UHFFFAOYSA-N
XLogP5.70
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.16
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloro-[5-[chloro-(2,2,6,6-tetramethylpiperidin-1-yl)boranyl]thiophen-2-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)borane?
The IUPAC name of chloro-[5-[chloro-(2,2,6,6-tetramethylpiperidin-1-yl)boranyl]thiophen-2-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)borane (CID 12973671) is chloro-[5-[chloro-(2,2,6,6-tetramethylpiperidin-1-yl)boranyl]thiophen-2-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)borane.
What is the SMILES notation for chloro-[5-[chloro-(2,2,6,6-tetramethylpiperidin-1-yl)boranyl]thiophen-2-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)borane?
The canonical SMILES for chloro-[5-[chloro-(2,2,6,6-tetramethylpiperidin-1-yl)boranyl]thiophen-2-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)borane is CC1(C)CCCC(C)(C)N1B(Cl)c1ccc(B(Cl)N2C(C)(C)CCCC2(C)C)s1.
What is the InChIKey of chloro-[5-[chloro-(2,2,6,6-tetramethylpiperidin-1-yl)boranyl]thiophen-2-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)borane?
The InChIKey is DCODMCUBFYRBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38B2Cl2N2S/c1-19(2)13-9-14-20(3,4)27(19)23(25)17-11-12-18(29-17)24(26)28-21(5,6)15-10-16-22(28,7)8/h11-12H,9-10,13-16H2,1-8H3.
What are the key properties of chloro-[5-[chloro-(2,2,6,6-tetramethylpiperidin-1-yl)boranyl]thiophen-2-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)borane?
chloro-[5-[chloro-(2,2,6,6-tetramethylpiperidin-1-yl)boranyl]thiophen-2-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)borane has a molecular weight of 455.16 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[5-[chloro-(2,2,6,6-tetramethylpiperidin-1-yl)boranyl]thiophen-2-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)borane is sourced from PubChem (CID 12973671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).