6-[4-[[4,6-bis(2-methylbutoxy)-1,3,5-triazin-2-yl]oxy]butyl]benzo[c][2,1]benzoxaphosphinine 6-oxide

C29H38N3O5P — CID 123748033

About 6-[4-[[4,6-bis(2-methylbutoxy)-1,3,5-triazin-2-yl]oxy]butyl]benzo[c][2,1]benzoxaphosphinine 6-oxide

6-[4-[[4,6-bis(2-methylbutoxy)-1,3,5-triazin-2-yl]oxy]butyl]benzo[c][2,1]benzoxaphosphinine 6-oxide (PubChem CID 123748033) has the molecular formula C29H38N3O5P and a molecular weight of 539.61 g/mol. Its IUPAC name is 6-[4-[[4,6-bis(2-methylbutoxy)-1,3,5-triazin-2-yl]oxy]butyl]benzo[c][2,1]benzoxaphosphinine 6-oxide.

Molecular Properties

• Compound Name: 6-[4-[[4,6-bis(2-methylbutoxy)-1,3,5-triazin-2-yl]oxy]butyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
• PubChem CID: 123748033
• Molecular Formula: C29H38N3O5P
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.25
• IUPAC Name: 6-[4-[[4,6-bis(2-methylbutoxy)-1,3,5-triazin-2-yl]oxy]butyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
• SMILES: CCC(C)COc1nc(OCCCCP2(=O)Oc3ccccc3-c3ccccc32)nc(OCC(C)CC)n1
• InChI: InChI=1S/C29H38N3O5P/c1-5-21(3)19-35-28-30-27(31-29(32-28)36-20-22(4)6-2)34-17-11-12-18-38(33)26-16-10-8-14-24(26)23-13-7-9-15-25(23)37-38/h7-10,13-16,21-22H,5-6,11-12,17-20H2,1-4H3
• InChIKey: UMKJLRPCQUPKCT-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 92.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 6-[4-[[4,6-bis(2-methylbutoxy)-1,3,5-triazin-2-yl]oxy]butyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?

The IUPAC name of 6-[4-[[4,6-bis(2-methylbutoxy)-1,3,5-triazin-2-yl]oxy]butyl]benzo[c][2,1]benzoxaphosphinine 6-oxide (CID 123748033) is 6-[4-[[4,6-bis(2-methylbutoxy)-1,3,5-triazin-2-yl]oxy]butyl]benzo[c][2,1]benzoxaphosphinine 6-oxide.

What is the SMILES notation for 6-[4-[[4,6-bis(2-methylbutoxy)-1,3,5-triazin-2-yl]oxy]butyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?

The canonical SMILES for 6-[4-[[4,6-bis(2-methylbutoxy)-1,3,5-triazin-2-yl]oxy]butyl]benzo[c][2,1]benzoxaphosphinine 6-oxide is CCC(C)COc1nc(OCCCCP2(=O)Oc3ccccc3-c3ccccc32)nc(OCC(C)CC)n1.

What is the InChIKey of 6-[4-[[4,6-bis(2-methylbutoxy)-1,3,5-triazin-2-yl]oxy]butyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?

The InChIKey is UMKJLRPCQUPKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N3O5P/c1-5-21(3)19-35-28-30-27(31-29(32-28)36-20-22(4)6-2)34-17-11-12-18-38(33)26-16-10-8-14-24(26)23-13-7-9-15-25(23)37-38/h7-10,13-16,21-22H,5-6,11-12,17-20H2,1-4H3.

What are the key properties of 6-[4-[[4,6-bis(2-methylbutoxy)-1,3,5-triazin-2-yl]oxy]butyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?

6-[4-[[4,6-bis(2-methylbutoxy)-1,3,5-triazin-2-yl]oxy]butyl]benzo[c][2,1]benzoxaphosphinine 6-oxide has a molecular weight of 539.61 g/mol, XLogP of 6.54, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[4,6-bis(2-methylbutoxy)-1,3,5-triazin-2-yl]oxy]butyl]benzo[c][2,1]benzoxaphosphinine 6-oxide is sourced from PubChem (CID 123748033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).