4-cyclohexyl-2-methyl-5,5-dinaphthalen-1-yl-1,3,2-oxazaborolidine

C29H30BNO — CID 18676438

IUPAC4-cyclohexyl-2-methyl-5,5-dinaphthalen-1-yl-1,3,2-oxazaborolidine
SMILESCB1NC(C2CCCCC2)C(c2cccc3ccccc23)(c2cccc3ccccc23)O1
InChIInChI=1S/C29H30BNO/c1-30-31-28(23-13-3-2-4-14-23)29(32-30,26-19-9-15-21-11-5-7-17-24(21)26)27-20-10-16-22-12-6-8-18-25(22)27/h5-12,15-20,23,28,31H,2-4,13-14H2,1H3
InChIKeyXHPYLISTOVRQTM-UHFFFAOYSA-N
MW419.38 g/mol
LogP6.92
Rot. Bonds3

About 4-cyclohexyl-2-methyl-5,5-dinaphthalen-1-yl-1,3,2-oxazaborolidine

4-cyclohexyl-2-methyl-5,5-dinaphthalen-1-yl-1,3,2-oxazaborolidine (PubChem CID 18676438) has the molecular formula C29H30BNO and a molecular weight of 419.38 g/mol. Its IUPAC name is 4-cyclohexyl-2-methyl-5,5-dinaphthalen-1-yl-1,3,2-oxazaborolidine.

Molecular Properties

Compound Name4-cyclohexyl-2-methyl-5,5-dinaphthalen-1-yl-1,3,2-oxazaborolidine
PubChem CID18676438
Molecular FormulaC29H30BNO
Molecular Weight419.38 g/mol
Exact Mass419.24
IUPAC Name4-cyclohexyl-2-methyl-5,5-dinaphthalen-1-yl-1,3,2-oxazaborolidine
SMILESCB1NC(C2CCCCC2)C(c2cccc3ccccc23)(c2cccc3ccccc23)O1
InChIInChI=1S/C29H30BNO/c1-30-31-28(23-13-3-2-4-14-23)29(32-30,26-19-9-15-21-11-5-7-17-24(21)26)27-20-10-16-22-12-6-8-18-25(22)27/h5-12,15-20,23,28,31H,2-4,13-14H2,1H3
InChIKeyXHPYLISTOVRQTM-UHFFFAOYSA-N
XLogP6.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.38
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-cyclohexyl-2-methyl-5,5-dinaphthalen-1-yl-1,3,2-oxazaborolidine?
The IUPAC name of 4-cyclohexyl-2-methyl-5,5-dinaphthalen-1-yl-1,3,2-oxazaborolidine (CID 18676438) is 4-cyclohexyl-2-methyl-5,5-dinaphthalen-1-yl-1,3,2-oxazaborolidine.
What is the SMILES notation for 4-cyclohexyl-2-methyl-5,5-dinaphthalen-1-yl-1,3,2-oxazaborolidine?
The canonical SMILES for 4-cyclohexyl-2-methyl-5,5-dinaphthalen-1-yl-1,3,2-oxazaborolidine is CB1NC(C2CCCCC2)C(c2cccc3ccccc23)(c2cccc3ccccc23)O1.
What is the InChIKey of 4-cyclohexyl-2-methyl-5,5-dinaphthalen-1-yl-1,3,2-oxazaborolidine?
The InChIKey is XHPYLISTOVRQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BNO/c1-30-31-28(23-13-3-2-4-14-23)29(32-30,26-19-9-15-21-11-5-7-17-24(21)26)27-20-10-16-22-12-6-8-18-25(22)27/h5-12,15-20,23,28,31H,2-4,13-14H2,1H3.
What are the key properties of 4-cyclohexyl-2-methyl-5,5-dinaphthalen-1-yl-1,3,2-oxazaborolidine?
4-cyclohexyl-2-methyl-5,5-dinaphthalen-1-yl-1,3,2-oxazaborolidine has a molecular weight of 419.38 g/mol, XLogP of 6.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-2-methyl-5,5-dinaphthalen-1-yl-1,3,2-oxazaborolidine is sourced from PubChem (CID 18676438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).