2-[4-[7-[bromo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride

C42H48BrClN5OP — CID 156874329

About 2-[4-[7-[bromo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride

2-[4-[7-[bromo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride (PubChem CID 156874329) has the molecular formula C42H48BrClN5OP and a molecular weight of 785.21 g/mol. Its IUPAC name is 2-[4-[7-[bromo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[7-[bromo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride
• PubChem CID: 156874329
• Molecular Formula: C42H48BrClN5OP
• Molecular Weight: 785.21 g/mol
• Exact Mass: 783.25
• IUPAC Name: 2-[4-[7-[bromo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride
• SMILES: Cl.NC1=NC(c2ccc(OCCCCCCCP(Br)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)N/C(=N/CCc2ccccc2)N1
• InChI: InChI=1S/C42H47BrN5OP.ClH/c43-50(37-20-10-5-11-21-37,38-22-12-6-13-23-38,39-24-14-7-15-25-39)33-17-3-1-2-16-32-49-36-28-26-35(27-29-36)40-46-41(44)48-42(47-40)45-31-30-34-18-8-4-9-19-34;/h4-15,18-29,40H,1-3,16-17,30-33H2,(H4,44,45,46,47,48);1H
• InChIKey: PJSZZZIWNDBVGR-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 84.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.21
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[bromo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride?

The IUPAC name of 2-[4-[7-[bromo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride (CID 156874329) is 2-[4-[7-[bromo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride.

What is the SMILES notation for 2-[4-[7-[bromo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride?

The canonical SMILES for 2-[4-[7-[bromo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride is Cl.NC1=NC(c2ccc(OCCCCCCCP(Br)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)N/C(=N/CCc2ccccc2)N1.

What is the InChIKey of 2-[4-[7-[bromo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride?

The InChIKey is PJSZZZIWNDBVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47BrN5OP.ClH/c43-50(37-20-10-5-11-21-37,38-22-12-6-13-23-38,39-24-14-7-15-25-39)33-17-3-1-2-16-32-49-36-28-26-35(27-29-36)40-46-41(44)48-42(47-40)45-31-30-34-18-8-4-9-19-34;/h4-15,18-29,40H,1-3,16-17,30-33H2,(H4,44,45,46,47,48);1H.

What are the key properties of 2-[4-[7-[bromo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride?

2-[4-[7-[bromo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride has a molecular weight of 785.21 g/mol, XLogP of 8.38, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[bromo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride is sourced from PubChem (CID 156874329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).