4,4,5,5-tetramethyl-2-[(2-methylphenyl)-phenylmethyl]-1,3,2-dioxaborolane

C20H25BO2 — CID 162398084

IUPAC4,4,5,5-tetramethyl-2-[(2-methylphenyl)-phenylmethyl]-1,3,2-dioxaborolane
SMILESCc1ccccc1C(B1OC(C)(C)C(C)(C)O1)c1ccccc1
InChIInChI=1S/C20H25BO2/c1-15-11-9-10-14-17(15)18(16-12-7-6-8-13-16)21-22-19(2,3)20(4,5)23-21/h6-14,18H,1-5H3
InChIKeyHKXJDOAQKUGTLE-UHFFFAOYSA-N
MW308.23 g/mol
LogP4.76
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-[(2-methylphenyl)-phenylmethyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(2-methylphenyl)-phenylmethyl]-1,3,2-dioxaborolane (PubChem CID 162398084) has the molecular formula C20H25BO2 and a molecular weight of 308.23 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(2-methylphenyl)-phenylmethyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(2-methylphenyl)-phenylmethyl]-1,3,2-dioxaborolane
PubChem CID162398084
Molecular FormulaC20H25BO2
Molecular Weight308.23 g/mol
Exact Mass308.19
IUPAC Name4,4,5,5-tetramethyl-2-[(2-methylphenyl)-phenylmethyl]-1,3,2-dioxaborolane
SMILESCc1ccccc1C(B1OC(C)(C)C(C)(C)O1)c1ccccc1
InChIInChI=1S/C20H25BO2/c1-15-11-9-10-14-17(15)18(16-12-7-6-8-13-16)21-22-19(2,3)20(4,5)23-21/h6-14,18H,1-5H3
InChIKeyHKXJDOAQKUGTLE-UHFFFAOYSA-N
XLogP4.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 54.76
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-methyl-1-(2-methylphenyl)propyl]-1,3,2-dioxaborolane
CID 101043912
4-[phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,6-di(propan-2-yl)phenol
CID 122381145
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
(2-methylphenyl)-phenylmethanamine
CID 15254157
2-benzhydryl-5,5-dimethyl-1,3,2-dioxaborinane
CID 134949720
4,4,5,5-tetramethyl-2-[(2R,3R)-3-phenylpent-4-en-2-yl]-1,3,2-dioxaborolane
CID 177451955
2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenol
CID 171191325
(R)-(4-phenylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191111
2-[(1S,2S)-2-deuterio-1-phenylpropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139254233
3-(2,3-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815806
2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoic acid
CID 171190999
(S)-(2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191314

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(2-methylphenyl)-phenylmethyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(2-methylphenyl)-phenylmethyl]-1,3,2-dioxaborolane (CID 162398084) is 4,4,5,5-tetramethyl-2-[(2-methylphenyl)-phenylmethyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(2-methylphenyl)-phenylmethyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(2-methylphenyl)-phenylmethyl]-1,3,2-dioxaborolane is Cc1ccccc1C(B1OC(C)(C)C(C)(C)O1)c1ccccc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(2-methylphenyl)-phenylmethyl]-1,3,2-dioxaborolane?
The InChIKey is HKXJDOAQKUGTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BO2/c1-15-11-9-10-14-17(15)18(16-12-7-6-8-13-16)21-22-19(2,3)20(4,5)23-21/h6-14,18H,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[(2-methylphenyl)-phenylmethyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(2-methylphenyl)-phenylmethyl]-1,3,2-dioxaborolane has a molecular weight of 308.23 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(2-methylphenyl)-phenylmethyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 162398084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).