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

C34H39BrN5OP — CID 156874235

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

4-[4-[5-[bromo(triphenyl)-λ5-phosphanyl]pentoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine (PubChem CID 156874235) has the molecular formula C34H39BrN5OP and a molecular weight of 644.60 g/mol. Its IUPAC name is 4-[4-[5-[bromo(triphenyl)-λ5-phosphanyl]pentoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine.

Molecular Properties

• Compound Name: 4-[4-[5-[bromo(triphenyl)-λ5-phosphanyl]pentoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine
• PubChem CID: 156874235
• Molecular Formula: C34H39BrN5OP
• Molecular Weight: 644.60 g/mol
• Exact Mass: 643.21
• IUPAC Name: 4-[4-[5-[bromo(triphenyl)-λ5-phosphanyl]pentoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine
• SMILES: CN(C)C1=NC(c2ccc(OCCCCCP(Br)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)N=C(N)N1
• InChI: InChI=1S/C34H39BrN5OP/c1-40(2)34-38-32(37-33(36)39-34)27-21-23-28(24-22-27)41-25-13-6-14-26-42(35,29-15-7-3-8-16-29,30-17-9-4-10-18-30)31-19-11-5-12-20-31/h3-5,7-12,15-24,32H,6,13-14,25-26H2,1-2H3,(H3,36,37,38,39)
• InChIKey: MCYUKASPGCOBSK-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 75.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.60
LogP ≤ 5	5.91
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-[5-[bromo(triphenyl)-λ5-phosphanyl]pentoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine?

The IUPAC name of 4-[4-[5-[bromo(triphenyl)-λ5-phosphanyl]pentoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine (CID 156874235) is 4-[4-[5-[bromo(triphenyl)-λ5-phosphanyl]pentoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine.

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

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

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

The InChIKey is MCYUKASPGCOBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39BrN5OP/c1-40(2)34-38-32(37-33(36)39-34)27-21-23-28(24-22-27)41-25-13-6-14-26-42(35,29-15-7-3-8-16-29,30-17-9-4-10-18-30)31-19-11-5-12-20-31/h3-5,7-12,15-24,32H,6,13-14,25-26H2,1-2H3,(H3,36,37,38,39).

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

4-[4-[5-[bromo(triphenyl)-λ5-phosphanyl]pentoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine has a molecular weight of 644.60 g/mol, XLogP of 5.91, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[bromo(triphenyl)-λ5-phosphanyl]pentoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine is sourced from PubChem (CID 156874235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).