2-benzhydryl-5,5-dimethyl-1,3,2-dioxaborinane

C18H21BO2 — CID 134949720

IUPAC2-benzhydryl-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCC1(C)COB(C(c2ccccc2)c2ccccc2)OC1
InChIInChI=1S/C18H21BO2/c1-18(2)13-20-19(21-14-18)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
InChIKeyCHLNTYVNLJAPLQ-UHFFFAOYSA-N
MW280.18 g/mol
LogP3.92
Rot. Bonds3

About 2-benzhydryl-5,5-dimethyl-1,3,2-dioxaborinane

2-benzhydryl-5,5-dimethyl-1,3,2-dioxaborinane (PubChem CID 134949720) has the molecular formula C18H21BO2 and a molecular weight of 280.18 g/mol. Its IUPAC name is 2-benzhydryl-5,5-dimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-benzhydryl-5,5-dimethyl-1,3,2-dioxaborinane
PubChem CID134949720
Molecular FormulaC18H21BO2
Molecular Weight280.18 g/mol
Exact Mass280.16
IUPAC Name2-benzhydryl-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCC1(C)COB(C(c2ccccc2)c2ccccc2)OC1
InChIInChI=1S/C18H21BO2/c1-18(2)13-20-19(21-14-18)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
InChIKeyCHLNTYVNLJAPLQ-UHFFFAOYSA-N
XLogP3.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.18
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-[(2-methylphenyl)-phenylmethyl]-1,3,2-dioxaborolane
CID 162398084
5,5-dimethyl-2,2-bis(sulfanyl)-1,3,2-dioxaphosphinan-2-ium;tetraphenylphosphanium
CID 173120786
[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-phenylmethanone
CID 135072391
5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-benzodioxaborole;propan-2-ylboronic acid;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane
CID 161457528
4,4,5,5-tetramethyl-2-[(1R)-1-phenyl-2,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane
CID 139203595
4-[phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,6-di(propan-2-yl)phenol
CID 122381145
2-[(E)-1,2-bis(2-bromophenyl)-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-5,5-dimethyl-1,3,2-dioxaborinane
CID 102189371
2-butan-2-yl-5,5-dimethyl-1,3,2-dioxaborinane
CID 15256202
5,5-dimethyl-2-(1,2,2-triphenylethenyl)-1,3,2-dioxaborinane;2-(2,2-diphenylethenyl)-5,5-dimethyl-1,3,2-dioxaborinane
CID 161120912
4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2R)-2-fluoro-2-phenylethyl]indazole
CID 171533902
1-(benzenesulfonyl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazole
CID 53406834
1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalen-1-yl]ethanone
CID 18320975

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-5,5-dimethyl-1,3,2-dioxaborinane?
The IUPAC name of 2-benzhydryl-5,5-dimethyl-1,3,2-dioxaborinane (CID 134949720) is 2-benzhydryl-5,5-dimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-benzhydryl-5,5-dimethyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-benzhydryl-5,5-dimethyl-1,3,2-dioxaborinane is CC1(C)COB(C(c2ccccc2)c2ccccc2)OC1.
What is the InChIKey of 2-benzhydryl-5,5-dimethyl-1,3,2-dioxaborinane?
The InChIKey is CHLNTYVNLJAPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BO2/c1-18(2)13-20-19(21-14-18)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3.
What are the key properties of 2-benzhydryl-5,5-dimethyl-1,3,2-dioxaborinane?
2-benzhydryl-5,5-dimethyl-1,3,2-dioxaborinane has a molecular weight of 280.18 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-5,5-dimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 134949720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).