(1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)boronic acid

C17H23BO2 — CID 58590139

IUPAC(1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)boronic acid
SMILESCc1c(C)c(C)c2c(C)c(B(O)O)c(C)c(C)c2c1C
InChIInChI=1S/C17H23BO2/c1-8-9(2)11(4)16-14(7)17(18(19)20)13(6)12(5)15(16)10(8)3/h19-20H,1-7H3
InChIKeyDKLCJSREHCSHKZ-UHFFFAOYSA-N
MW270.18 g/mol
LogP2.68
Rot. Bonds1

About (1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)boronic acid

(1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)boronic acid (PubChem CID 58590139) has the molecular formula C17H23BO2 and a molecular weight of 270.18 g/mol. Its IUPAC name is (1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)boronic acid.

Molecular Properties

Compound Name(1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)boronic acid
PubChem CID58590139
Molecular FormulaC17H23BO2
Molecular Weight270.18 g/mol
Exact Mass270.18
IUPAC Name(1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)boronic acid
SMILESCc1c(C)c(C)c2c(C)c(B(O)O)c(C)c(C)c2c1C
InChIInChI=1S/C17H23BO2/c1-8-9(2)11(4)16-14(7)17(18(19)20)13(6)12(5)15(16)10(8)3/h19-20H,1-7H3
InChIKeyDKLCJSREHCSHKZ-UHFFFAOYSA-N
XLogP2.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.18
LogP ≤ 52.68
H-Bond Donors ≤ 52
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 (1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)boronic acid?
The IUPAC name of (1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)boronic acid (CID 58590139) is (1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)boronic acid.
What is the SMILES notation for (1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)boronic acid?
The canonical SMILES for (1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)boronic acid is Cc1c(C)c(C)c2c(C)c(B(O)O)c(C)c(C)c2c1C.
What is the InChIKey of (1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)boronic acid?
The InChIKey is DKLCJSREHCSHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BO2/c1-8-9(2)11(4)16-14(7)17(18(19)20)13(6)12(5)15(16)10(8)3/h19-20H,1-7H3.
What are the key properties of (1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)boronic acid?
(1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)boronic acid has a molecular weight of 270.18 g/mol, XLogP of 2.68, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)boronic acid is sourced from PubChem (CID 58590139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).