2-[4-[10-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine

C36H30BNO2 — CID 142416222

About 2-[4-[10-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine

2-[4-[10-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine (PubChem CID 142416222) has the molecular formula C36H30BNO2 and a molecular weight of 519.45 g/mol. Its IUPAC name is 2-[4-[10-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine.

Molecular Properties

• Compound Name: 2-[4-[10-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine
• PubChem CID: 142416222
• Molecular Formula: C36H30BNO2
• Molecular Weight: 519.45 g/mol
• Exact Mass: 519.24
• IUPAC Name: 2-[4-[10-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine
• SMILES: CC1OB(c2ccc(-c3c(-c4ccc(-c5ccccn5)cc4)c4ccccc4c4ccccc34)cc2)OC1(C)C
• InChI: InChI=1S/C36H30BNO2/c1-24-36(2,3)40-37(39-24)28-21-19-27(20-22-28)35-32-13-7-5-11-30(32)29-10-4-6-12-31(29)34(35)26-17-15-25(16-18-26)33-14-8-9-23-38-33/h4-24H,1-3H3
• InChIKey: NSPLQJWIWJAQJL-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.45
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine?

The IUPAC name of 2-[4-[10-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine (CID 142416222) is 2-[4-[10-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine.

What is the SMILES notation for 2-[4-[10-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine?

The canonical SMILES for 2-[4-[10-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine is CC1OB(c2ccc(-c3c(-c4ccc(-c5ccccn5)cc4)c4ccccc4c4ccccc34)cc2)OC1(C)C.

What is the InChIKey of 2-[4-[10-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine?

The InChIKey is NSPLQJWIWJAQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30BNO2/c1-24-36(2,3)40-37(39-24)28-21-19-27(20-22-28)35-32-13-7-5-11-30(32)29-10-4-6-12-31(29)34(35)26-17-15-25(16-18-26)33-14-8-9-23-38-33/h4-24H,1-3H3.

What are the key properties of 2-[4-[10-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine?

2-[4-[10-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine has a molecular weight of 519.45 g/mol, XLogP of 8.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[10-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine is sourced from PubChem (CID 142416222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).