4-[4-[10-[bromo(triphenyl)-λ5-phosphanyl]decoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine

C39H49BrN5OP — CID 156874306

About 4-[4-[10-[bromo(triphenyl)-λ5-phosphanyl]decoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine

4-[4-[10-[bromo(triphenyl)-λ5-phosphanyl]decoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine (PubChem CID 156874306) has the molecular formula C39H49BrN5OP and a molecular weight of 714.73 g/mol. Its IUPAC name is 4-[4-[10-[bromo(triphenyl)-λ5-phosphanyl]decoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine.

Molecular Properties

• Compound Name: 4-[4-[10-[bromo(triphenyl)-λ5-phosphanyl]decoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine
• PubChem CID: 156874306
• Molecular Formula: C39H49BrN5OP
• Molecular Weight: 714.73 g/mol
• Exact Mass: 713.29
• IUPAC Name: 4-[4-[10-[bromo(triphenyl)-λ5-phosphanyl]decoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine
• SMILES: CN(C)C1=NC(c2ccc(OCCCCCCCCCCP(Br)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)N=C(N)N1
• InChI: InChI=1S/C39H49BrN5OP/c1-45(2)39-43-37(42-38(41)44-39)32-26-28-33(29-27-32)46-30-18-7-5-3-4-6-8-19-31-47(40,34-20-12-9-13-21-34,35-22-14-10-15-23-35)36-24-16-11-17-25-36/h9-17,20-29,37H,3-8,18-19,30-31H2,1-2H3,(H3,41,42,43,44)
• InChIKey: LPNZFBJNTSLUII-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 75.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.73
LogP ≤ 5	7.86
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-[10-[bromo(triphenyl)-λ5-phosphanyl]decoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine?

The IUPAC name of 4-[4-[10-[bromo(triphenyl)-λ5-phosphanyl]decoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine (CID 156874306) is 4-[4-[10-[bromo(triphenyl)-λ5-phosphanyl]decoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine.

What is the SMILES notation for 4-[4-[10-[bromo(triphenyl)-λ5-phosphanyl]decoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine?

The canonical SMILES for 4-[4-[10-[bromo(triphenyl)-λ5-phosphanyl]decoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine is CN(C)C1=NC(c2ccc(OCCCCCCCCCCP(Br)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)N=C(N)N1.

What is the InChIKey of 4-[4-[10-[bromo(triphenyl)-λ5-phosphanyl]decoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine?

The InChIKey is LPNZFBJNTSLUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49BrN5OP/c1-45(2)39-43-37(42-38(41)44-39)32-26-28-33(29-27-32)46-30-18-7-5-3-4-6-8-19-31-47(40,34-20-12-9-13-21-34,35-22-14-10-15-23-35)36-24-16-11-17-25-36/h9-17,20-29,37H,3-8,18-19,30-31H2,1-2H3,(H3,41,42,43,44).

What are the key properties of 4-[4-[10-[bromo(triphenyl)-λ5-phosphanyl]decoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine?

4-[4-[10-[bromo(triphenyl)-λ5-phosphanyl]decoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine has a molecular weight of 714.73 g/mol, XLogP of 7.86, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[10-[bromo(triphenyl)-λ5-phosphanyl]decoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine is sourced from PubChem (CID 156874306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).