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

C44H37BN4O2 — CID 140838593

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

2-(3,5-diphenylphenyl)-4-phenyl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine (PubChem CID 140838593) has the molecular formula C44H37BN4O2 and a molecular weight of 664.62 g/mol. Its IUPAC name is 2-(3,5-diphenylphenyl)-4-phenyl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(3,5-diphenylphenyl)-4-phenyl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
• PubChem CID: 140838593
• Molecular Formula: C44H37BN4O2
• Molecular Weight: 664.62 g/mol
• Exact Mass: 664.30
• IUPAC Name: 2-(3,5-diphenylphenyl)-4-phenyl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
• SMILES: CC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)cn3)cc2)OC1(C)C
• InChI: InChI=1S/C44H37BN4O2/c1-43(2)44(3,4)51-45(50-43)38-23-20-32(21-24-38)39-25-22-34(29-46-39)41-47-40(33-18-12-7-13-19-33)48-42(49-41)37-27-35(30-14-8-5-9-15-30)26-36(28-37)31-16-10-6-11-17-31/h5-29H,1-4H3
• InChIKey: IZERRKYUGJGNFT-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 70.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.62
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(3,5-diphenylphenyl)-4-phenyl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine (CID 140838593) is 2-(3,5-diphenylphenyl)-4-phenyl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine.

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

The canonical SMILES for 2-(3,5-diphenylphenyl)-4-phenyl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine is CC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)cn3)cc2)OC1(C)C.

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

The InChIKey is IZERRKYUGJGNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37BN4O2/c1-43(2)44(3,4)51-45(50-43)38-23-20-32(21-24-38)39-25-22-34(29-46-39)41-47-40(33-18-12-7-13-19-33)48-42(49-41)37-27-35(30-14-8-5-9-15-30)26-36(28-37)31-16-10-6-11-17-31/h5-29H,1-4H3.

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

2-(3,5-diphenylphenyl)-4-phenyl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine has a molecular weight of 664.62 g/mol, XLogP of 9.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-diphenylphenyl)-4-phenyl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine is sourced from PubChem (CID 140838593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).