(3,7-ditert-butylnaphthalen-1-yl)boronic acid

C18H25BO2 — CID 58068101

IUPAC(3,7-ditert-butylnaphthalen-1-yl)boronic acid
SMILESCC(C)(C)c1cc(B(O)O)c2cc(C(C)(C)C)ccc2c1
InChIInChI=1S/C18H25BO2/c1-17(2,3)13-8-7-12-9-14(18(4,5)6)11-16(19(20)21)15(12)10-13/h7-11,20-21H,1-6H3
InChIKeyNQPWTTVNVKFHFS-UHFFFAOYSA-N
MW284.21 g/mol
LogP3.11
Rot. Bonds1

About (3,7-ditert-butylnaphthalen-1-yl)boronic acid

(3,7-ditert-butylnaphthalen-1-yl)boronic acid (PubChem CID 58068101) has the molecular formula C18H25BO2 and a molecular weight of 284.21 g/mol. Its IUPAC name is (3,7-ditert-butylnaphthalen-1-yl)boronic acid.

Molecular Properties

Compound Name(3,7-ditert-butylnaphthalen-1-yl)boronic acid
PubChem CID58068101
Molecular FormulaC18H25BO2
Molecular Weight284.21 g/mol
Exact Mass284.19
IUPAC Name(3,7-ditert-butylnaphthalen-1-yl)boronic acid
SMILESCC(C)(C)c1cc(B(O)O)c2cc(C(C)(C)C)ccc2c1
InChIInChI=1S/C18H25BO2/c1-17(2,3)13-8-7-12-9-14(18(4,5)6)11-16(19(20)21)15(12)10-13/h7-11,20-21H,1-6H3
InChIKeyNQPWTTVNVKFHFS-UHFFFAOYSA-N
XLogP3.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.21
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Boronic acid,B-[6-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2-naphthalenyl]-
CID 53405496
2,6-ditert-butylanthracene
CID 15740416
sodium 3,7-ditert-butylnaphthalene-1-sulfonate
CID 23661870
6-tert-butyl-1-methylnaphthalene
CID 3019609
1-(2-amino-6-tert-butylnaphthalen-1-yl)-6-tert-butylnaphthalen-2-amine
CID 118283497
2,7-ditert-butyl-9-(2,7-ditert-butylphenanthren-9-yl)phenanthrene
CID 123877985
7-tert-butyl-2-hydroxynaphthalene-1-carboxylic acid
CID 19606931
7-tert-butylnaphthalene-1-carboxylic acid
CID 130352675
2,7-ditert-butylpyrene;ethane
CID 161091366
1-bromo-3,6-ditert-butylanthracene
CID 171571905
1-amino-6-tert-butylnaphthalene-2-thiol
CID 58927019
9-bromo-2-tert-butylanthracene
CID 23148611

Frequently Asked Questions

What is the IUPAC name of (3,7-ditert-butylnaphthalen-1-yl)boronic acid?
The IUPAC name of (3,7-ditert-butylnaphthalen-1-yl)boronic acid (CID 58068101) is (3,7-ditert-butylnaphthalen-1-yl)boronic acid.
What is the SMILES notation for (3,7-ditert-butylnaphthalen-1-yl)boronic acid?
The canonical SMILES for (3,7-ditert-butylnaphthalen-1-yl)boronic acid is CC(C)(C)c1cc(B(O)O)c2cc(C(C)(C)C)ccc2c1.
What is the InChIKey of (3,7-ditert-butylnaphthalen-1-yl)boronic acid?
The InChIKey is NQPWTTVNVKFHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BO2/c1-17(2,3)13-8-7-12-9-14(18(4,5)6)11-16(19(20)21)15(12)10-13/h7-11,20-21H,1-6H3.
What are the key properties of (3,7-ditert-butylnaphthalen-1-yl)boronic acid?
(3,7-ditert-butylnaphthalen-1-yl)boronic acid has a molecular weight of 284.21 g/mol, XLogP of 3.11, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-ditert-butylnaphthalen-1-yl)boronic acid is sourced from PubChem (CID 58068101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).