2,4-dinaphthalen-1-yl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine

C41H34BN3O2 — CID 140901959

About 2,4-dinaphthalen-1-yl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine

2,4-dinaphthalen-1-yl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine (PubChem CID 140901959) has the molecular formula C41H34BN3O2 and a molecular weight of 611.55 g/mol. Its IUPAC name is 2,4-dinaphthalen-1-yl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-dinaphthalen-1-yl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine
• PubChem CID: 140901959
• Molecular Formula: C41H34BN3O2
• Molecular Weight: 611.55 g/mol
• Exact Mass: 611.27
• IUPAC Name: 2,4-dinaphthalen-1-yl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine
• SMILES: CC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5cccc6ccccc56)nc(-c5cccc6ccccc56)n4)cc3)cc2)OC1(C)C
• InChI: InChI=1S/C41H34BN3O2/c1-40(2)41(3,4)47-42(46-40)32-25-23-28(24-26-32)27-19-21-31(22-20-27)37-43-38(35-17-9-13-29-11-5-7-15-33(29)35)45-39(44-37)36-18-10-14-30-12-6-8-16-34(30)36/h5-26H,1-4H3
• InChIKey: WLCXHYZTSLRQTO-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.55
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-dinaphthalen-1-yl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine?

The IUPAC name of 2,4-dinaphthalen-1-yl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine (CID 140901959) is 2,4-dinaphthalen-1-yl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine.

What is the SMILES notation for 2,4-dinaphthalen-1-yl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine?

The canonical SMILES for 2,4-dinaphthalen-1-yl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine is CC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5cccc6ccccc56)nc(-c5cccc6ccccc56)n4)cc3)cc2)OC1(C)C.

What is the InChIKey of 2,4-dinaphthalen-1-yl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine?

The InChIKey is WLCXHYZTSLRQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34BN3O2/c1-40(2)41(3,4)47-42(46-40)32-25-23-28(24-26-32)27-19-21-31(22-20-27)37-43-38(35-17-9-13-29-11-5-7-15-33(29)35)45-39(44-37)36-18-10-14-30-12-6-8-16-34(30)36/h5-26H,1-4H3.

What are the key properties of 2,4-dinaphthalen-1-yl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine?

2,4-dinaphthalen-1-yl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine has a molecular weight of 611.55 g/mol, XLogP of 9.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dinaphthalen-1-yl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 140901959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).