2-[4-[11-[chloro(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine

C46H55ClN5OP — CID 156874142

About 2-[4-[11-[chloro(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine

2-[4-[11-[chloro(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine (PubChem CID 156874142) has the molecular formula C46H55ClN5OP and a molecular weight of 760.41 g/mol. Its IUPAC name is 2-[4-[11-[chloro(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine.

Molecular Properties

• Compound Name: 2-[4-[11-[chloro(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine
• PubChem CID: 156874142
• Molecular Formula: C46H55ClN5OP
• Molecular Weight: 760.41 g/mol
• Exact Mass: 759.38
• IUPAC Name: 2-[4-[11-[chloro(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine
• SMILES: NC1=NC(c2ccc(OCCCCCCCCCCCP(Cl)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)N/C(=N/CCc2ccccc2)N1
• InChI: InChI=1S/C46H55ClN5OP/c47-54(41-24-14-9-15-25-41,42-26-16-10-17-27-42,43-28-18-11-19-29-43)37-21-7-5-3-1-2-4-6-20-36-53-40-32-30-39(31-33-40)44-50-45(48)52-46(51-44)49-35-34-38-22-12-8-13-23-38/h8-19,22-33,44H,1-7,20-21,34-37H2,(H4,48,49,50,51,52)
• InChIKey: GYAZBOFPEFQRFP-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 84.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.41
LogP ≤ 5	9.36
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-[11-[chloro(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine?

The IUPAC name of 2-[4-[11-[chloro(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine (CID 156874142) is 2-[4-[11-[chloro(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine.

What is the SMILES notation for 2-[4-[11-[chloro(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine?

The canonical SMILES for 2-[4-[11-[chloro(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine is NC1=NC(c2ccc(OCCCCCCCCCCCP(Cl)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)N/C(=N/CCc2ccccc2)N1.

What is the InChIKey of 2-[4-[11-[chloro(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine?

The InChIKey is GYAZBOFPEFQRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55ClN5OP/c47-54(41-24-14-9-15-25-41,42-26-16-10-17-27-42,43-28-18-11-19-29-43)37-21-7-5-3-1-2-4-6-20-36-53-40-32-30-39(31-33-40)44-50-45(48)52-46(51-44)49-35-34-38-22-12-8-13-23-38/h8-19,22-33,44H,1-7,20-21,34-37H2,(H4,48,49,50,51,52).

What are the key properties of 2-[4-[11-[chloro(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine?

2-[4-[11-[chloro(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine has a molecular weight of 760.41 g/mol, XLogP of 9.36, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[11-[chloro(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine is sourced from PubChem (CID 156874142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).