4,4,5,5-tetramethyl-2-[2-(2-methylnaphthalen-1-yl)ethynyl]-1,3,2-dioxaborolane

C19H21BO2 — CID 169050089

IUPAC4,4,5,5-tetramethyl-2-[2-(2-methylnaphthalen-1-yl)ethynyl]-1,3,2-dioxaborolane
SMILESCc1ccc2ccccc2c1C#CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H21BO2/c1-14-10-11-15-8-6-7-9-17(15)16(14)12-13-20-21-18(2,3)19(4,5)22-20/h6-11H,1-5H3
InChIKeyJNXMZVTURHAVSU-UHFFFAOYSA-N
MW292.19 g/mol
LogP4.13
Rot. Bonds

About 4,4,5,5-tetramethyl-2-[2-(2-methylnaphthalen-1-yl)ethynyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[2-(2-methylnaphthalen-1-yl)ethynyl]-1,3,2-dioxaborolane (PubChem CID 169050089) has the molecular formula C19H21BO2 and a molecular weight of 292.19 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[2-(2-methylnaphthalen-1-yl)ethynyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[2-(2-methylnaphthalen-1-yl)ethynyl]-1,3,2-dioxaborolane
PubChem CID169050089
Molecular FormulaC19H21BO2
Molecular Weight292.19 g/mol
Exact Mass292.16
IUPAC Name4,4,5,5-tetramethyl-2-[2-(2-methylnaphthalen-1-yl)ethynyl]-1,3,2-dioxaborolane
SMILESCc1ccc2ccccc2c1C#CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H21BO2/c1-14-10-11-15-8-6-7-9-17(15)16(14)12-13-20-21-18(2,3)19(4,5)22-20/h6-11H,1-5H3
InChIKeyJNXMZVTURHAVSU-UHFFFAOYSA-N
XLogP4.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.19
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[2-(2-methylnaphthalen-1-yl)ethynyl]naphthalene
CID 15355669
4,4,5,5-tetramethyl-2-(2-methylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 22240186
2-(2-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)-λ4-sulfane
CID 170210781
4,4,5,5-tetramethyl-2-[2-[8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]naphthalen-1-yl]ethynyl]-1,3,2-dioxaborolane
CID 169049993
1-(3,3,4,4,5,5,5-heptafluoropent-1-ynyl)-2-methylnaphthalene
CID 169049974
4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane
CID 133058867
1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-amine
CID 142543722
4,4,5,5-tetramethyl-2-(8-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-5-yl)-1,3,2-dioxaborolane
CID 170902506
4,4,5,5-tetramethyl-2-(5-phenylpent-1-ynyl)-1,3,2-dioxaborolane
CID 135048637
1,2-dimethylnaphthalene;ethane
CID 90922397
2-methyl-1-(2-methylnaphthalen-1-yl)naphthalene;sulfane
CID 155977678
1,2-dimethylnaphthalene;hydrobromide
CID 174429192

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[2-(2-methylnaphthalen-1-yl)ethynyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[2-(2-methylnaphthalen-1-yl)ethynyl]-1,3,2-dioxaborolane (CID 169050089) is 4,4,5,5-tetramethyl-2-[2-(2-methylnaphthalen-1-yl)ethynyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[2-(2-methylnaphthalen-1-yl)ethynyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[2-(2-methylnaphthalen-1-yl)ethynyl]-1,3,2-dioxaborolane is Cc1ccc2ccccc2c1C#CB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[2-(2-methylnaphthalen-1-yl)ethynyl]-1,3,2-dioxaborolane?
The InChIKey is JNXMZVTURHAVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BO2/c1-14-10-11-15-8-6-7-9-17(15)16(14)12-13-20-21-18(2,3)19(4,5)22-20/h6-11H,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[2-(2-methylnaphthalen-1-yl)ethynyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[2-(2-methylnaphthalen-1-yl)ethynyl]-1,3,2-dioxaborolane has a molecular weight of 292.19 g/mol, XLogP of 4.13, 0 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-(2-methylnaphthalen-1-yl)ethynyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 169050089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).