N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4,6-diphenyl-N-(3-phenylphenyl)-1,3,5-triazin-2-amine

C51H45BN4 — CID 177074331

About N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4,6-diphenyl-N-(3-phenylphenyl)-1,3,5-triazin-2-amine

N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4,6-diphenyl-N-(3-phenylphenyl)-1,3,5-triazin-2-amine (PubChem CID 177074331) has the molecular formula C51H45BN4 and a molecular weight of 724.76 g/mol. Its IUPAC name is N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4,6-diphenyl-N-(3-phenylphenyl)-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4,6-diphenyl-N-(3-phenylphenyl)-1,3,5-triazin-2-amine
• PubChem CID: 177074331
• Molecular Formula: C51H45BN4
• Molecular Weight: 724.76 g/mol
• Exact Mass: 724.37
• IUPAC Name: N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4,6-diphenyl-N-(3-phenylphenyl)-1,3,5-triazin-2-amine
• SMILES: Cc1cc(C)c(B(c2ccc(N(c3cccc(-c4ccccc4)c3)c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c2c(C)cc(C)cc2C)c(C)c1
• InChI: InChI=1S/C51H45BN4/c1-34-29-36(3)47(37(4)30-34)52(48-38(5)31-35(2)32-39(48)6)44-25-27-45(28-26-44)56(46-24-16-23-43(33-46)40-17-10-7-11-18-40)51-54-49(41-19-12-8-13-20-41)53-50(55-51)42-21-14-9-15-22-42/h7-33H,1-6H3
• InChIKey: RRDFKUYUBRREAB-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 41.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.76
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4,6-diphenyl-N-(3-phenylphenyl)-1,3,5-triazin-2-amine?

The IUPAC name of N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4,6-diphenyl-N-(3-phenylphenyl)-1,3,5-triazin-2-amine (CID 177074331) is N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4,6-diphenyl-N-(3-phenylphenyl)-1,3,5-triazin-2-amine.

What is the SMILES notation for N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4,6-diphenyl-N-(3-phenylphenyl)-1,3,5-triazin-2-amine?

The canonical SMILES for N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4,6-diphenyl-N-(3-phenylphenyl)-1,3,5-triazin-2-amine is Cc1cc(C)c(B(c2ccc(N(c3cccc(-c4ccccc4)c3)c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c2c(C)cc(C)cc2C)c(C)c1.

What is the InChIKey of N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4,6-diphenyl-N-(3-phenylphenyl)-1,3,5-triazin-2-amine?

The InChIKey is RRDFKUYUBRREAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H45BN4/c1-34-29-36(3)47(37(4)30-34)52(48-38(5)31-35(2)32-39(48)6)44-25-27-45(28-26-44)56(46-24-16-23-43(33-46)40-17-10-7-11-18-40)51-54-49(41-19-12-8-13-20-41)53-50(55-51)42-21-14-9-15-22-42/h7-33H,1-6H3.

What are the key properties of N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4,6-diphenyl-N-(3-phenylphenyl)-1,3,5-triazin-2-amine?

N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4,6-diphenyl-N-(3-phenylphenyl)-1,3,5-triazin-2-amine has a molecular weight of 724.76 g/mol, XLogP of 10.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4,6-diphenyl-N-(3-phenylphenyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 177074331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).