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

C40H43BrN5OP — CID 156874200

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

2-[4-[5-[bromo(triphenyl)-λ5-phosphanyl]pentoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine (PubChem CID 156874200) has the molecular formula C40H43BrN5OP and a molecular weight of 720.70 g/mol. Its IUPAC name is 2-[4-[5-[bromo(triphenyl)-λ5-phosphanyl]pentoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine.

Molecular Properties

• Compound Name: 2-[4-[5-[bromo(triphenyl)-λ5-phosphanyl]pentoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine
• PubChem CID: 156874200
• Molecular Formula: C40H43BrN5OP
• Molecular Weight: 720.70 g/mol
• Exact Mass: 719.24
• IUPAC Name: 2-[4-[5-[bromo(triphenyl)-λ5-phosphanyl]pentoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine
• SMILES: NC1=NC(c2ccc(OCCCCCP(Br)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)N/C(=N/CCc2ccccc2)N1
• InChI: InChI=1S/C40H43BrN5OP/c41-48(35-18-8-2-9-19-35,36-20-10-3-11-21-36,37-22-12-4-13-23-37)31-15-5-14-30-47-34-26-24-33(25-27-34)38-44-39(42)46-40(45-38)43-29-28-32-16-6-1-7-17-32/h1-4,6-13,16-27,38H,5,14-15,28-31H2,(H4,42,43,44,45,46)
• InChIKey: ZAJOKYGIARPERY-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 84.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.70
LogP ≤ 5	7.18
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-[5-[bromo(triphenyl)-λ5-phosphanyl]pentoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine?

The IUPAC name of 2-[4-[5-[bromo(triphenyl)-λ5-phosphanyl]pentoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine (CID 156874200) is 2-[4-[5-[bromo(triphenyl)-λ5-phosphanyl]pentoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine.

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

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

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

The InChIKey is ZAJOKYGIARPERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43BrN5OP/c41-48(35-18-8-2-9-19-35,36-20-10-3-11-21-36,37-22-12-4-13-23-37)31-15-5-14-30-47-34-26-24-33(25-27-34)38-44-39(42)46-40(45-38)43-29-28-32-16-6-1-7-17-32/h1-4,6-13,16-27,38H,5,14-15,28-31H2,(H4,42,43,44,45,46).

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

2-[4-[5-[bromo(triphenyl)-λ5-phosphanyl]pentoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine has a molecular weight of 720.70 g/mol, XLogP of 7.18, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[bromo(triphenyl)-λ5-phosphanyl]pentoxy]phenyl]-6-(2-phenylethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine is sourced from PubChem (CID 156874200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).