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

C26H30B2O4 — CID 169049993

IUPAC4,4,5,5-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
SMILESCC1(C)OB(C#Cc2cccc3cccc(C#CB4OC(C)(C)C(C)(C)O4)c23)OC1(C)C
InChIInChI=1S/C26H30B2O4/c1-23(2)24(3,4)30-27(29-23)17-15-20-13-9-11-19-12-10-14-21(22(19)20)16-18-28-31-25(5,6)26(7,8)32-28/h9-14H,1-8H3
InChIKeyZYSXYPHYTRWRCR-UHFFFAOYSA-N
MW428.15 g/mol
LogP4.81
Rot. Bonds

About 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

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 (PubChem CID 169049993) has the molecular formula C26H30B2O4 and a molecular weight of 428.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,4,5,5-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
PubChem CID169049993
Molecular FormulaC26H30B2O4
Molecular Weight428.15 g/mol
Exact Mass428.23
IUPAC Name4,4,5,5-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
SMILESCC1(C)OB(C#Cc2cccc3cccc(C#CB4OC(C)(C)C(C)(C)O4)c23)OC1(C)C
InChIInChI=1S/C26H30B2O4/c1-23(2)24(3,4)30-27(29-23)17-15-20-13-9-11-19-12-10-14-21(22(19)20)16-18-28-31-25(5,6)26(7,8)32-28/h9-14H,1-8H3
InChIKeyZYSXYPHYTRWRCR-UHFFFAOYSA-N
XLogP4.81
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.15
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4,4,5,5-tetramethyl-2-[2-(2-methylnaphthalen-1-yl)ethynyl]-1,3,2-dioxaborolane
CID 169050089
1,8-bis(3,3-dimethylbut-1-ynyl)naphthalene
CID 169050200
4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane
CID 139146026
4,4,5,5-tetramethyl-2-(5-phenylpent-1-ynyl)-1,3,2-dioxaborolane
CID 135048637
4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane
CID 133058867
2-[2-(8-ethynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethenethione
CID 172588415
2-(7,8-difluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155630229
4,4,5,5-tetramethyl-2-perylen-1-yl-1,3,2-dioxaborolane
CID 171780177
4,4,5,5-tetramethyl-2-(2-prop-1-ynylphenyl)-1,3,2-dioxaborolane
CID 155819607
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carbonitrile
CID 133062626
CID 175127785
CID 175127785
1-ethynyl-6-[2-[8-[2-(6-ethynylpyren-1-yl)ethynyl]naphthalen-1-yl]ethynyl]pyrene
CID 102133431

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(C#Cc2cccc3cccc(C#CB4OC(C)(C)C(C)(C)O4)c23)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is ZYSXYPHYTRWRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30B2O4/c1-23(2)24(3,4)30-27(29-23)17-15-20-13-9-11-19-12-10-14-21(22(19)20)16-18-28-31-25(5,6)26(7,8)32-28/h9-14H,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 428.15 g/mol, XLogP of 4.81, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169049993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).