4-[4-[8-[bromo(triphenyl)-λ5-phosphanyl]octoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine

C37H45BrN5OP — CID 156874259

About 4-[4-[8-[bromo(triphenyl)-λ5-phosphanyl]octoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine

4-[4-[8-[bromo(triphenyl)-λ5-phosphanyl]octoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine (PubChem CID 156874259) has the molecular formula C37H45BrN5OP and a molecular weight of 686.68 g/mol. Its IUPAC name is 4-[4-[8-[bromo(triphenyl)-λ5-phosphanyl]octoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine.

Molecular Properties

• Compound Name: 4-[4-[8-[bromo(triphenyl)-λ5-phosphanyl]octoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine
• PubChem CID: 156874259
• Molecular Formula: C37H45BrN5OP
• Molecular Weight: 686.68 g/mol
• Exact Mass: 685.25
• IUPAC Name: 4-[4-[8-[bromo(triphenyl)-λ5-phosphanyl]octoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine
• SMILES: CN(C)C1=NC(c2ccc(OCCCCCCCCP(Br)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)N=C(N)N1
• InChI: InChI=1S/C37H45BrN5OP/c1-43(2)37-41-35(40-36(39)42-37)30-24-26-31(27-25-30)44-28-16-5-3-4-6-17-29-45(38,32-18-10-7-11-19-32,33-20-12-8-13-21-33)34-22-14-9-15-23-34/h7-15,18-27,35H,3-6,16-17,28-29H2,1-2H3,(H3,39,40,41,42)
• InChIKey: SIDQHTSWRRSRPT-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 75.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.68
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[8-[bromo(triphenyl)-λ5-phosphanyl]octoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine?

The IUPAC name of 4-[4-[8-[bromo(triphenyl)-λ5-phosphanyl]octoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine (CID 156874259) is 4-[4-[8-[bromo(triphenyl)-λ5-phosphanyl]octoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine.

What is the SMILES notation for 4-[4-[8-[bromo(triphenyl)-λ5-phosphanyl]octoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine?

The canonical SMILES for 4-[4-[8-[bromo(triphenyl)-λ5-phosphanyl]octoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine is CN(C)C1=NC(c2ccc(OCCCCCCCCP(Br)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)N=C(N)N1.

What is the InChIKey of 4-[4-[8-[bromo(triphenyl)-λ5-phosphanyl]octoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine?

The InChIKey is SIDQHTSWRRSRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45BrN5OP/c1-43(2)37-41-35(40-36(39)42-37)30-24-26-31(27-25-30)44-28-16-5-3-4-6-17-29-45(38,32-18-10-7-11-19-32,33-20-12-8-13-21-33)34-22-14-9-15-23-34/h7-15,18-27,35H,3-6,16-17,28-29H2,1-2H3,(H3,39,40,41,42).

What are the key properties of 4-[4-[8-[bromo(triphenyl)-λ5-phosphanyl]octoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine?

4-[4-[8-[bromo(triphenyl)-λ5-phosphanyl]octoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine has a molecular weight of 686.68 g/mol, XLogP of 7.08, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[8-[bromo(triphenyl)-λ5-phosphanyl]octoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine is sourced from PubChem (CID 156874259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).