dicyclohexyl-[1-[2,6-di(propan-2-yl)phenoxy]ethenoxy]borane

C26H41BO2 — CID 101200127

IUPACdicyclohexyl-[1-[2,6-di(propan-2-yl)phenoxy]ethenoxy]borane
SMILESC=C(OB(C1CCCCC1)C1CCCCC1)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C26H41BO2/c1-19(2)24-17-12-18-25(20(3)4)26(24)28-21(5)29-27(22-13-8-6-9-14-22)23-15-10-7-11-16-23/h12,17-20,22-23H,5-11,13-16H2,1-4H3
InChIKeyCCXRUXFYMUUKTJ-UHFFFAOYSA-N
MW396.42 g/mol
LogP8.46
Rot. Bonds8

About dicyclohexyl-[1-[2,6-di(propan-2-yl)phenoxy]ethenoxy]borane

dicyclohexyl-[1-[2,6-di(propan-2-yl)phenoxy]ethenoxy]borane (PubChem CID 101200127) has the molecular formula C26H41BO2 and a molecular weight of 396.42 g/mol. Its IUPAC name is dicyclohexyl-[1-[2,6-di(propan-2-yl)phenoxy]ethenoxy]borane.

Molecular Properties

Compound Namedicyclohexyl-[1-[2,6-di(propan-2-yl)phenoxy]ethenoxy]borane
PubChem CID101200127
Molecular FormulaC26H41BO2
Molecular Weight396.42 g/mol
Exact Mass396.32
IUPAC Namedicyclohexyl-[1-[2,6-di(propan-2-yl)phenoxy]ethenoxy]borane
SMILESC=C(OB(C1CCCCC1)C1CCCCC1)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C26H41BO2/c1-19(2)24-17-12-18-25(20(3)4)26(24)28-21(5)29-27(22-13-8-6-9-14-22)23-15-10-7-11-16-23/h12,17-20,22-23H,5-11,13-16H2,1-4H3
InChIKeyCCXRUXFYMUUKTJ-UHFFFAOYSA-N
XLogP8.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.42
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-[1-[2,6-di(propan-2-yl)phenoxy]ethenoxy]borane?
The IUPAC name of dicyclohexyl-[1-[2,6-di(propan-2-yl)phenoxy]ethenoxy]borane (CID 101200127) is dicyclohexyl-[1-[2,6-di(propan-2-yl)phenoxy]ethenoxy]borane.
What is the SMILES notation for dicyclohexyl-[1-[2,6-di(propan-2-yl)phenoxy]ethenoxy]borane?
The canonical SMILES for dicyclohexyl-[1-[2,6-di(propan-2-yl)phenoxy]ethenoxy]borane is C=C(OB(C1CCCCC1)C1CCCCC1)Oc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of dicyclohexyl-[1-[2,6-di(propan-2-yl)phenoxy]ethenoxy]borane?
The InChIKey is CCXRUXFYMUUKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41BO2/c1-19(2)24-17-12-18-25(20(3)4)26(24)28-21(5)29-27(22-13-8-6-9-14-22)23-15-10-7-11-16-23/h12,17-20,22-23H,5-11,13-16H2,1-4H3.
What are the key properties of dicyclohexyl-[1-[2,6-di(propan-2-yl)phenoxy]ethenoxy]borane?
dicyclohexyl-[1-[2,6-di(propan-2-yl)phenoxy]ethenoxy]borane has a molecular weight of 396.42 g/mol, XLogP of 8.46, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl-[1-[2,6-di(propan-2-yl)phenoxy]ethenoxy]borane is sourced from PubChem (CID 101200127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).