4-(4-ethylphenyl)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane

C24H29BO2 — CID 162770924

IUPAC4-(4-ethylphenyl)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane
SMILESCCc1ccc(B2OC3C(c4ccccc4)(O2)C2CCC3(C)C2(C)C)cc1
InChIInChI=1S/C24H29BO2/c1-5-17-11-13-19(14-12-17)25-26-21-23(4)16-15-20(22(23,2)3)24(21,27-25)18-9-7-6-8-10-18/h6-14,20-21H,5,15-16H2,1-4H3
InChIKeyFIYRBFKCKVFMGD-UHFFFAOYSA-N
MW360.31 g/mol
LogP4.71
Rot. Bonds3

About 4-(4-ethylphenyl)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane

4-(4-ethylphenyl)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane (PubChem CID 162770924) has the molecular formula C24H29BO2 and a molecular weight of 360.31 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name4-(4-ethylphenyl)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane
PubChem CID162770924
Molecular FormulaC24H29BO2
Molecular Weight360.31 g/mol
Exact Mass360.23
IUPAC Name4-(4-ethylphenyl)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane
SMILESCCc1ccc(B2OC3C(c4ccccc4)(O2)C2CCC3(C)C2(C)C)cc1
InChIInChI=1S/C24H29BO2/c1-5-17-11-13-19(14-12-17)25-26-21-23(4)16-15-20(22(23,2)3)24(21,27-25)18-9-7-6-8-10-18/h6-14,20-21H,5,15-16H2,1-4H3
InChIKeyFIYRBFKCKVFMGD-UHFFFAOYSA-N
XLogP4.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 54.71
H-Bond Donors ≤ 50
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-(4-ethylphenyl)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane?
The IUPAC name of 4-(4-ethylphenyl)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane (CID 162770924) is 4-(4-ethylphenyl)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane.
What is the SMILES notation for 4-(4-ethylphenyl)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane?
The canonical SMILES for 4-(4-ethylphenyl)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane is CCc1ccc(B2OC3C(c4ccccc4)(O2)C2CCC3(C)C2(C)C)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane?
The InChIKey is FIYRBFKCKVFMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BO2/c1-5-17-11-13-19(14-12-17)25-26-21-23(4)16-15-20(22(23,2)3)24(21,27-25)18-9-7-6-8-10-18/h6-14,20-21H,5,15-16H2,1-4H3.
What are the key properties of 4-(4-ethylphenyl)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane?
4-(4-ethylphenyl)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane has a molecular weight of 360.31 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 162770924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).