2,4-diphenyl-6-[4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]-1,3,5-triazine

C41H34BN3O2 — CID 140793140

About 2,4-diphenyl-6-[4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]-1,3,5-triazine

2,4-diphenyl-6-[4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]-1,3,5-triazine (PubChem CID 140793140) has the molecular formula C41H34BN3O2 and a molecular weight of 611.55 g/mol. Its IUPAC name is 2,4-diphenyl-6-[4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]-1,3,5-triazine
• PubChem CID: 140793140
• Molecular Formula: C41H34BN3O2
• Molecular Weight: 611.55 g/mol
• Exact Mass: 611.27
• IUPAC Name: 2,4-diphenyl-6-[4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]-1,3,5-triazine
• SMILES: CC1(C)OB(c2c3ccccc3c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3ccccc23)OC1(C)C
• InChI: InChI=1S/C41H34BN3O2/c1-40(2)41(3,4)47-42(46-40)36-33-21-13-11-19-31(33)35(32-20-12-14-22-34(32)36)27-23-25-30(26-24-27)39-44-37(28-15-7-5-8-16-28)43-38(45-39)29-17-9-6-10-18-29/h5-26H,1-4H3
• InChIKey: OCEQJVKLCWESHS-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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]-1,3,5-triazine?

The IUPAC name of 2,4-diphenyl-6-[4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]-1,3,5-triazine (CID 140793140) is 2,4-diphenyl-6-[4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]-1,3,5-triazine.

What is the SMILES notation for 2,4-diphenyl-6-[4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]-1,3,5-triazine?

The canonical SMILES for 2,4-diphenyl-6-[4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]-1,3,5-triazine is CC1(C)OB(c2c3ccccc3c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3ccccc23)OC1(C)C.

What is the InChIKey of 2,4-diphenyl-6-[4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]-1,3,5-triazine?

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

What are the key properties of 2,4-diphenyl-6-[4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]-1,3,5-triazine?

2,4-diphenyl-6-[4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]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-diphenyl-6-[4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 140793140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).