2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C18H25BO2 — CID 123549094

IUPAC2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CC=CC(C3=CCCC=C3)C2)OC1(C)C
InChIInChI=1S/C18H25BO2/c1-17(2)18(3,4)21-19(20-17)16-12-8-11-15(13-16)14-9-6-5-7-10-14/h6,8-12,15H,5,7,13H2,1-4H3
InChIKeyJOHJGFJYRVJDRR-UHFFFAOYSA-N
MW284.21 g/mol
LogP4.40
Rot. Bonds2

About 2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 123549094) has the molecular formula C18H25BO2 and a molecular weight of 284.21 g/mol. Its IUPAC name is 2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID123549094
Molecular FormulaC18H25BO2
Molecular Weight284.21 g/mol
Exact Mass284.19
IUPAC Name2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CC=CC(C3=CCCC=C3)C2)OC1(C)C
InChIInChI=1S/C18H25BO2/c1-17(2)18(3,4)21-19(20-17)16-12-8-11-15(13-16)14-9-6-5-7-10-14/h6,8-12,15H,5,7,13H2,1-4H3
InChIKeyJOHJGFJYRVJDRR-UHFFFAOYSA-N
XLogP4.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.21
LogP ≤ 54.40
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 2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 123549094) is 2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C2=CC=CC(C3=CCCC=C3)C2)OC1(C)C.
What is the InChIKey of 2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is JOHJGFJYRVJDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BO2/c1-17(2)18(3,4)21-19(20-17)16-12-8-11-15(13-16)14-9-6-5-7-10-14/h6,8-12,15H,5,7,13H2,1-4H3.
What are the key properties of 2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 284.21 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 123549094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).