4,4,5,5-tetramethyl-2-(5-naphthalen-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane

C26H25BO2 — CID 176598740

IUPAC4,4,5,5-tetramethyl-2-(5-naphthalen-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc3c(-c4ccc5ccccc5c4)cccc23)OC1(C)C
InChIInChI=1S/C26H25BO2/c1-25(2)26(3,4)29-27(28-25)24-14-8-12-22-21(11-7-13-23(22)24)20-16-15-18-9-5-6-10-19(18)17-20/h5-17H,1-4H3
InChIKeyHKACTBZSZGCFJX-UHFFFAOYSA-N
MW380.30 g/mol
LogP5.96
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-(5-naphthalen-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(5-naphthalen-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane (PubChem CID 176598740) has the molecular formula C26H25BO2 and a molecular weight of 380.30 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(5-naphthalen-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(5-naphthalen-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
PubChem CID176598740
Molecular FormulaC26H25BO2
Molecular Weight380.30 g/mol
Exact Mass380.19
IUPAC Name4,4,5,5-tetramethyl-2-(5-naphthalen-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc3c(-c4ccc5ccccc5c4)cccc23)OC1(C)C
InChIInChI=1S/C26H25BO2/c1-25(2)26(3,4)29-27(28-25)24-14-8-12-22-21(11-7-13-23(22)24)20-16-15-18-9-5-6-10-19(18)17-20/h5-17H,1-4H3
InChIKeyHKACTBZSZGCFJX-UHFFFAOYSA-N
XLogP5.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.30
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(5-naphthalen-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(5-naphthalen-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane (CID 176598740) is 4,4,5,5-tetramethyl-2-(5-naphthalen-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(5-naphthalen-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(5-naphthalen-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane is CC1(C)OB(c2cccc3c(-c4ccc5ccccc5c4)cccc23)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(5-naphthalen-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane?
The InChIKey is HKACTBZSZGCFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BO2/c1-25(2)26(3,4)29-27(28-25)24-14-8-12-22-21(11-7-13-23(22)24)20-16-15-18-9-5-6-10-19(18)17-20/h5-17H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(5-naphthalen-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(5-naphthalen-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane has a molecular weight of 380.30 g/mol, XLogP of 5.96, 2 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-(5-naphthalen-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 176598740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).