2-(9,9-dimethyl-3,4,4b,8a-tetrahydrofluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C21H29BO2 — CID 163669723

IUPAC2-(9,9-dimethyl-3,4,4b,8a-tetrahydrofluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)C2=C(CCC(B3OC(C)(C)C(C)(C)O3)=C2)C2C=CC=CC21
InChIInChI=1S/C21H29BO2/c1-19(2)17-10-8-7-9-15(17)16-12-11-14(13-18(16)19)22-23-20(3,4)21(5,6)24-22/h7-10,13,15,17H,11-12H2,1-6H3
InChIKeyJBLOUYDISBTCSH-UHFFFAOYSA-N
MW324.27 g/mol
LogP5.03
Rot. Bonds1

About 2-(9,9-dimethyl-3,4,4b,8a-tetrahydrofluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(9,9-dimethyl-3,4,4b,8a-tetrahydrofluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 163669723) has the molecular formula C21H29BO2 and a molecular weight of 324.27 g/mol. Its IUPAC name is 2-(9,9-dimethyl-3,4,4b,8a-tetrahydrofluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(9,9-dimethyl-3,4,4b,8a-tetrahydrofluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID163669723
Molecular FormulaC21H29BO2
Molecular Weight324.27 g/mol
Exact Mass324.23
IUPAC Name2-(9,9-dimethyl-3,4,4b,8a-tetrahydrofluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)C2=C(CCC(B3OC(C)(C)C(C)(C)O3)=C2)C2C=CC=CC21
InChIInChI=1S/C21H29BO2/c1-19(2)17-10-8-7-9-15(17)16-12-11-14(13-18(16)19)22-23-20(3,4)21(5,6)24-22/h7-10,13,15,17H,11-12H2,1-6H3
InChIKeyJBLOUYDISBTCSH-UHFFFAOYSA-N
XLogP5.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.27
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(9,9-dimethyl-3,4,4b,8a-tetrahydrofluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethyl-3,4,4b,8a-tetrahydrofluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(9,9-dimethyl-3,4,4b,8a-tetrahydrofluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 163669723) is 2-(9,9-dimethyl-3,4,4b,8a-tetrahydrofluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(9,9-dimethyl-3,4,4b,8a-tetrahydrofluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(9,9-dimethyl-3,4,4b,8a-tetrahydrofluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)C2=C(CCC(B3OC(C)(C)C(C)(C)O3)=C2)C2C=CC=CC21.
What is the InChIKey of 2-(9,9-dimethyl-3,4,4b,8a-tetrahydrofluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is JBLOUYDISBTCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BO2/c1-19(2)17-10-8-7-9-15(17)16-12-11-14(13-18(16)19)22-23-20(3,4)21(5,6)24-22/h7-10,13,15,17H,11-12H2,1-6H3.
What are the key properties of 2-(9,9-dimethyl-3,4,4b,8a-tetrahydrofluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(9,9-dimethyl-3,4,4b,8a-tetrahydrofluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 324.27 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethyl-3,4,4b,8a-tetrahydrofluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 163669723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).