[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-(3,5,8-trimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone

C25H32BNO3 — CID 143414289

IUPAC[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-(3,5,8-trimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone
SMILESCc1cc2c(cc1C(=O)c1ccc(B3OC(C)(C)C(C)(C)O3)cn1)C(C)CCC2C
InChIInChI=1S/C25H32BNO3/c1-15-8-9-16(2)20-13-21(17(3)12-19(15)20)23(28)22-11-10-18(14-27-22)26-29-24(4,5)25(6,7)30-26/h10-16H,8-9H2,1-7H3
InChIKeyHHVNZIUFTTZFDW-UHFFFAOYSA-N
MW405.35 g/mol
LogP4.92
Rot. Bonds3

About [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-(3,5,8-trimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone

[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-(3,5,8-trimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone (PubChem CID 143414289) has the molecular formula C25H32BNO3 and a molecular weight of 405.35 g/mol. Its IUPAC name is [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-(3,5,8-trimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone.

Molecular Properties

Compound Name[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-(3,5,8-trimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone
PubChem CID143414289
Molecular FormulaC25H32BNO3
Molecular Weight405.35 g/mol
Exact Mass405.25
IUPAC Name[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-(3,5,8-trimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone
SMILESCc1cc2c(cc1C(=O)c1ccc(B3OC(C)(C)C(C)(C)O3)cn1)C(C)CCC2C
InChIInChI=1S/C25H32BNO3/c1-15-8-9-16(2)20-13-21(17(3)12-19(15)20)23(28)22-11-10-18(14-27-22)26-29-24(4,5)25(6,7)30-26/h10-16H,8-9H2,1-7H3
InChIKeyHHVNZIUFTTZFDW-UHFFFAOYSA-N
XLogP4.92
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-(3,5,8-trimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-(3,5,8-trimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
The IUPAC name of [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-(3,5,8-trimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone (CID 143414289) is [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-(3,5,8-trimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone.
What is the SMILES notation for [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-(3,5,8-trimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
The canonical SMILES for [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-(3,5,8-trimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone is Cc1cc2c(cc1C(=O)c1ccc(B3OC(C)(C)C(C)(C)O3)cn1)C(C)CCC2C.
What is the InChIKey of [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-(3,5,8-trimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
The InChIKey is HHVNZIUFTTZFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BNO3/c1-15-8-9-16(2)20-13-21(17(3)12-19(15)20)23(28)22-11-10-18(14-27-22)26-29-24(4,5)25(6,7)30-26/h10-16H,8-9H2,1-7H3.
What are the key properties of [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-(3,5,8-trimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-(3,5,8-trimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone has a molecular weight of 405.35 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-(3,5,8-trimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone is sourced from PubChem (CID 143414289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).