[[bis(dicyclohexylboranyl)amino]-cyclohexylboranyl]cyclohexane

C36H66B3N — CID 175800188

IUPAC[[bis(dicyclohexylboranyl)amino]-cyclohexylboranyl]cyclohexane
SMILESC1CCC(B(C2CCCCC2)N(B(C2CCCCC2)C2CCCCC2)B(C2CCCCC2)C2CCCCC2)CC1
InChIInChI=1S/C36H66B3N/c1-7-19-31(20-8-1)37(32-21-9-2-10-22-32)40(38(33-23-11-3-12-24-33)34-25-13-4-14-26-34)39(35-27-15-5-16-28-35)36-29-17-6-18-30-36/h31-36H,1-30H2
InChIKeyLWQPSPGCGXGMQM-UHFFFAOYSA-N
MW545.37 g/mol
LogP12.27
Rot. Bonds9

About [[bis(dicyclohexylboranyl)amino]-cyclohexylboranyl]cyclohexane

[[bis(dicyclohexylboranyl)amino]-cyclohexylboranyl]cyclohexane (PubChem CID 175800188) has the molecular formula C36H66B3N and a molecular weight of 545.37 g/mol. Its IUPAC name is [[bis(dicyclohexylboranyl)amino]-cyclohexylboranyl]cyclohexane.

Molecular Properties

Compound Name[[bis(dicyclohexylboranyl)amino]-cyclohexylboranyl]cyclohexane
PubChem CID175800188
Molecular FormulaC36H66B3N
Molecular Weight545.37 g/mol
Exact Mass545.55
IUPAC Name[[bis(dicyclohexylboranyl)amino]-cyclohexylboranyl]cyclohexane
SMILESC1CCC(B(C2CCCCC2)N(B(C2CCCCC2)C2CCCCC2)B(C2CCCCC2)C2CCCCC2)CC1
InChIInChI=1S/C36H66B3N/c1-7-19-31(20-8-1)37(32-21-9-2-10-22-32)40(38(33-23-11-3-12-24-33)34-25-13-4-14-26-34)39(35-27-15-5-16-28-35)36-29-17-6-18-30-36/h31-36H,1-30H2
InChIKeyLWQPSPGCGXGMQM-UHFFFAOYSA-N
XLogP12.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.37
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

carbanide;cyclopentane;cyclopentyl(dimethyl)borane;ethane;iron(2+)
CID 162277794
bromo(dicyclohexyl)borane
CID 11010610
acetonitrile;cyclohexyl(diiodo)borane
CID 11417872
N-[cyclohexyl-cyclopentyl-(dimethylamino)silyl]-N-methylmethanamine
CID 139769704
1-cycloheptyl-N,N-dimethylmethanamine
CID 58845214
cyclopentyl(methoxy)borinic acid
CID 58841823
N-cyclobutyl-N-methylcyclohexanamine
CID 90984290
2-dicyclohexylboranylethynyl(trimethyl)silane
CID 22173041
boric acid;tris(N,N-dimethylcyclohexanamine)
CID 172846334
1,2-dimethylcyclononadecane
CID 123549851
1,2-dimethylcycloicosane
CID 123296856
cyclohexane;methylcyclopentane
CID 20788572

Frequently Asked Questions

What is the IUPAC name of [[bis(dicyclohexylboranyl)amino]-cyclohexylboranyl]cyclohexane?
The IUPAC name of [[bis(dicyclohexylboranyl)amino]-cyclohexylboranyl]cyclohexane (CID 175800188) is [[bis(dicyclohexylboranyl)amino]-cyclohexylboranyl]cyclohexane.
What is the SMILES notation for [[bis(dicyclohexylboranyl)amino]-cyclohexylboranyl]cyclohexane?
The canonical SMILES for [[bis(dicyclohexylboranyl)amino]-cyclohexylboranyl]cyclohexane is C1CCC(B(C2CCCCC2)N(B(C2CCCCC2)C2CCCCC2)B(C2CCCCC2)C2CCCCC2)CC1.
What is the InChIKey of [[bis(dicyclohexylboranyl)amino]-cyclohexylboranyl]cyclohexane?
The InChIKey is LWQPSPGCGXGMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66B3N/c1-7-19-31(20-8-1)37(32-21-9-2-10-22-32)40(38(33-23-11-3-12-24-33)34-25-13-4-14-26-34)39(35-27-15-5-16-28-35)36-29-17-6-18-30-36/h31-36H,1-30H2.
What are the key properties of [[bis(dicyclohexylboranyl)amino]-cyclohexylboranyl]cyclohexane?
[[bis(dicyclohexylboranyl)amino]-cyclohexylboranyl]cyclohexane has a molecular weight of 545.37 g/mol, XLogP of 12.27, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [[bis(dicyclohexylboranyl)amino]-cyclohexylboranyl]cyclohexane is sourced from PubChem (CID 175800188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).