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

C57H49BN4 — CID 177074002

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

N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-amine (PubChem CID 177074002) has the molecular formula C57H49BN4 and a molecular weight of 800.86 g/mol. Its IUPAC name is N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-amine
• PubChem CID: 177074002
• Molecular Formula: C57H49BN4
• Molecular Weight: 800.86 g/mol
• Exact Mass: 800.41
• IUPAC Name: N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-amine
• SMILES: Cc1cc(C)c(B(c2ccc(N(c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c3ccccc3-c3ccccc3)cc2)c2c(C)cc(C)cc2C)c(C)c1
• InChI: InChI=1S/C57H49BN4/c1-38-34-40(3)53(41(4)35-38)58(54-42(5)36-39(2)37-43(54)6)49-30-32-50(33-31-49)62(52-25-17-16-24-51(52)46-20-12-8-13-21-46)57-60-55(47-22-14-9-15-23-47)59-56(61-57)48-28-26-45(27-29-48)44-18-10-7-11-19-44/h7-37H,1-6H3
• InChIKey: QVEZHFVZPIMULN-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 41.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.86
LogP ≤ 5	12.38
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-phenyl-N-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-amine?

The IUPAC name of N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-amine (CID 177074002) is N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-amine.

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

The canonical SMILES for N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-amine is Cc1cc(C)c(B(c2ccc(N(c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c3ccccc3-c3ccccc3)cc2)c2c(C)cc(C)cc2C)c(C)c1.

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

The InChIKey is QVEZHFVZPIMULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H49BN4/c1-38-34-40(3)53(41(4)35-38)58(54-42(5)36-39(2)37-43(54)6)49-30-32-50(33-31-49)62(52-25-17-16-24-51(52)46-20-12-8-13-21-46)57-60-55(47-22-14-9-15-23-47)59-56(61-57)48-28-26-45(27-29-48)44-18-10-7-11-19-44/h7-37H,1-6H3.

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

N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-amine has a molecular weight of 800.86 g/mol, XLogP of 12.38, 10 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-phenyl-N-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 177074002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).