4-[4-[11-[iodo(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine

C40H51IN5OP — CID 156874279

About 4-[4-[11-[iodo(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine

4-[4-[11-[iodo(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine (PubChem CID 156874279) has the molecular formula C40H51IN5OP and a molecular weight of 775.76 g/mol. Its IUPAC name is 4-[4-[11-[iodo(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine.

Molecular Properties

• Compound Name: 4-[4-[11-[iodo(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine
• PubChem CID: 156874279
• Molecular Formula: C40H51IN5OP
• Molecular Weight: 775.76 g/mol
• Exact Mass: 775.29
• IUPAC Name: 4-[4-[11-[iodo(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine
• SMILES: CN(C)C1=NC(c2ccc(OCCCCCCCCCCCP(I)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)N=C(N)N1
• InChI: InChI=1S/C40H51IN5OP/c1-46(2)40-44-38(43-39(42)45-40)33-27-29-34(30-28-33)47-31-19-8-6-4-3-5-7-9-20-32-48(41,35-21-13-10-14-22-35,36-23-15-11-16-24-36)37-25-17-12-18-26-37/h10-18,21-30,38H,3-9,19-20,31-32H2,1-2H3,(H3,42,43,44,45)
• InChIKey: CEZIBWPRGNKHTJ-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 75.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.76
LogP ≤ 5	8.29
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[11-[iodo(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine?

The IUPAC name of 4-[4-[11-[iodo(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine (CID 156874279) is 4-[4-[11-[iodo(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine.

What is the SMILES notation for 4-[4-[11-[iodo(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine?

The canonical SMILES for 4-[4-[11-[iodo(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine is CN(C)C1=NC(c2ccc(OCCCCCCCCCCCP(I)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)N=C(N)N1.

What is the InChIKey of 4-[4-[11-[iodo(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine?

The InChIKey is CEZIBWPRGNKHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51IN5OP/c1-46(2)40-44-38(43-39(42)45-40)33-27-29-34(30-28-33)47-31-19-8-6-4-3-5-7-9-20-32-48(41,35-21-13-10-14-22-35,36-23-15-11-16-24-36)37-25-17-12-18-26-37/h10-18,21-30,38H,3-9,19-20,31-32H2,1-2H3,(H3,42,43,44,45).

What are the key properties of 4-[4-[11-[iodo(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine?

4-[4-[11-[iodo(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine has a molecular weight of 775.76 g/mol, XLogP of 8.29, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[11-[iodo(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine is sourced from PubChem (CID 156874279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).