2,4-di(phenanthren-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine

C37H30BN3O2 — CID 149264672

About 2,4-di(phenanthren-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine

2,4-di(phenanthren-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine (PubChem CID 149264672) has the molecular formula C37H30BN3O2 and a molecular weight of 559.48 g/mol. Its IUPAC name is 2,4-di(phenanthren-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-di(phenanthren-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine
• PubChem CID: 149264672
• Molecular Formula: C37H30BN3O2
• Molecular Weight: 559.48 g/mol
• Exact Mass: 559.24
• IUPAC Name: 2,4-di(phenanthren-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine
• SMILES: CC1(C)OB(c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cc4ccccc4c4ccccc34)n2)OC1(C)C
• InChI: InChI=1S/C37H30BN3O2/c1-36(2)37(3,4)43-38(42-36)35-40-33(31-21-23-13-5-7-15-25(23)27-17-9-11-19-29(27)31)39-34(41-35)32-22-24-14-6-8-16-26(24)28-18-10-12-20-30(28)32/h5-22H,1-4H3
• InChIKey: XPXJSKRBBKUSJQ-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.48
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-di(phenanthren-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine?

The IUPAC name of 2,4-di(phenanthren-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine (CID 149264672) is 2,4-di(phenanthren-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine.

What is the SMILES notation for 2,4-di(phenanthren-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine?

The canonical SMILES for 2,4-di(phenanthren-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine is CC1(C)OB(c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cc4ccccc4c4ccccc34)n2)OC1(C)C.

What is the InChIKey of 2,4-di(phenanthren-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine?

The InChIKey is XPXJSKRBBKUSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30BN3O2/c1-36(2)37(3,4)43-38(42-36)35-40-33(31-21-23-13-5-7-15-25(23)27-17-9-11-19-29(27)31)39-34(41-35)32-22-24-14-6-8-16-26(24)28-18-10-12-20-30(28)32/h5-22H,1-4H3.

What are the key properties of 2,4-di(phenanthren-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine?

2,4-di(phenanthren-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine has a molecular weight of 559.48 g/mol, XLogP of 8.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-di(phenanthren-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine is sourced from PubChem (CID 149264672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).