sodium tetranaphthalen-2-ylboranuide

C40H28BNa — CID 23698665

IUPACsodium tetranaphthalen-2-ylboranuide
SMILES[Na+].c1ccc2cc([B-](c3ccc4ccccc4c3)(c3ccc4ccccc4c3)c3ccc4ccccc4c3)ccc2c1
InChIInChI=1S/C40H28B.Na/c1-5-13-33-25-37(21-17-29(33)9-1)41(38-22-18-30-10-2-6-14-34(30)26-38,39-23-19-31-11-3-7-15-35(31)27-39)40-24-20-32-12-4-8-16-36(32)28-40;/h1-28H;/q-1;+1
InChIKeySYUQFPBVZFVEMM-UHFFFAOYSA-N
MW542.47 g/mol
LogP4.68
Rot. Bonds4

About sodium tetranaphthalen-2-ylboranuide

sodium tetranaphthalen-2-ylboranuide (PubChem CID 23698665) has the molecular formula C40H28BNa and a molecular weight of 542.47 g/mol. Its IUPAC name is sodium tetranaphthalen-2-ylboranuide.

Molecular Properties

Compound Namesodium tetranaphthalen-2-ylboranuide
PubChem CID23698665
Molecular FormulaC40H28BNa
Molecular Weight542.47 g/mol
Exact Mass542.22
IUPAC Namesodium tetranaphthalen-2-ylboranuide
SMILES[Na+].c1ccc2cc([B-](c3ccc4ccccc4c3)(c3ccc4ccccc4c3)c3ccc4ccccc4c3)ccc2c1
InChIInChI=1S/C40H28B.Na/c1-5-13-33-25-37(21-17-29(33)9-1)41(38-22-18-30-10-2-6-14-34(30)26-38,39-23-19-31-11-3-7-15-35(31)27-39)40-24-20-32-12-4-8-16-36(32)28-40;/h1-28H;/q-1;+1
InChIKeySYUQFPBVZFVEMM-UHFFFAOYSA-N
XLogP4.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.47
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 sodium tetranaphthalen-2-ylboranuide?
The IUPAC name of sodium tetranaphthalen-2-ylboranuide (CID 23698665) is sodium tetranaphthalen-2-ylboranuide.
What is the SMILES notation for sodium tetranaphthalen-2-ylboranuide?
The canonical SMILES for sodium tetranaphthalen-2-ylboranuide is [Na+].c1ccc2cc([B-](c3ccc4ccccc4c3)(c3ccc4ccccc4c3)c3ccc4ccccc4c3)ccc2c1.
What is the InChIKey of sodium tetranaphthalen-2-ylboranuide?
The InChIKey is SYUQFPBVZFVEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28B.Na/c1-5-13-33-25-37(21-17-29(33)9-1)41(38-22-18-30-10-2-6-14-34(30)26-38,39-23-19-31-11-3-7-15-35(31)27-39)40-24-20-32-12-4-8-16-36(32)28-40;/h1-28H;/q-1;+1.
What are the key properties of sodium tetranaphthalen-2-ylboranuide?
sodium tetranaphthalen-2-ylboranuide has a molecular weight of 542.47 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for sodium tetranaphthalen-2-ylboranuide is sourced from PubChem (CID 23698665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).