3-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]pyren-1-yl]pyridine

C37H30BNO2 — CID 123861911

IUPAC3-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]pyren-1-yl]pyridine
SMILESCC1(C)OB(c2ccc3cc(-c4ccc5ccc6c(-c7cccnc7)ccc7ccc4c5c76)ccc3c2)OC1(C)C
InChIInChI=1S/C37H30BNO2/c1-36(2)37(3,4)41-38(40-36)29-14-9-25-20-27(8-7-26(25)21-29)30-15-10-23-13-18-33-31(28-6-5-19-39-22-28)16-11-24-12-17-32(30)34(23)35(24)33/h5-22H,1-4H3
InChIKeyOPLFBXBCXFIYMH-UHFFFAOYSA-N
MW531.46 g/mol
LogP8.77
Rot. Bonds3

About 3-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]pyren-1-yl]pyridine

3-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]pyren-1-yl]pyridine (PubChem CID 123861911) has the molecular formula C37H30BNO2 and a molecular weight of 531.46 g/mol. Its IUPAC name is 3-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]pyren-1-yl]pyridine.

Molecular Properties

Compound Name3-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]pyren-1-yl]pyridine
PubChem CID123861911
Molecular FormulaC37H30BNO2
Molecular Weight531.46 g/mol
Exact Mass531.24
IUPAC Name3-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]pyren-1-yl]pyridine
SMILESCC1(C)OB(c2ccc3cc(-c4ccc5ccc6c(-c7cccnc7)ccc7ccc4c5c76)ccc3c2)OC1(C)C
InChIInChI=1S/C37H30BNO2/c1-36(2)37(3,4)41-38(40-36)29-14-9-25-20-27(8-7-26(25)21-29)30-15-10-23-13-18-33-31(28-6-5-19-39-22-28)16-11-24-12-17-32(30)34(23)35(24)33/h5-22H,1-4H3
InChIKeyOPLFBXBCXFIYMH-UHFFFAOYSA-N
XLogP8.77
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.46
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]pyren-1-yl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]pyren-1-yl]pyridine?
The IUPAC name of 3-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]pyren-1-yl]pyridine (CID 123861911) is 3-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]pyren-1-yl]pyridine.
What is the SMILES notation for 3-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]pyren-1-yl]pyridine?
The canonical SMILES for 3-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]pyren-1-yl]pyridine is CC1(C)OB(c2ccc3cc(-c4ccc5ccc6c(-c7cccnc7)ccc7ccc4c5c76)ccc3c2)OC1(C)C.
What is the InChIKey of 3-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]pyren-1-yl]pyridine?
The InChIKey is OPLFBXBCXFIYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30BNO2/c1-36(2)37(3,4)41-38(40-36)29-14-9-25-20-27(8-7-26(25)21-29)30-15-10-23-13-18-33-31(28-6-5-19-39-22-28)16-11-24-12-17-32(30)34(23)35(24)33/h5-22H,1-4H3.
What are the key properties of 3-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]pyren-1-yl]pyridine?
3-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]pyren-1-yl]pyridine has a molecular weight of 531.46 g/mol, XLogP of 8.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]pyren-1-yl]pyridine is sourced from PubChem (CID 123861911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).