1-(2-ethoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione

C35H33N3O8P2 — CID 59760164

About 1-(2-ethoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione

1-(2-ethoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 59760164) has the molecular formula C35H33N3O8P2 and a molecular weight of 685.61 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(2-ethoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione
• PubChem CID: 59760164
• Molecular Formula: C35H33N3O8P2
• Molecular Weight: 685.61 g/mol
• Exact Mass: 685.17
• IUPAC Name: 1-(2-ethoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione
• SMILES: CCOCCn1c(=O)n(CCP2(=O)Oc3ccccc3-c3ccccc32)c(=O)n(CCP2(=O)Oc3ccccc3-c3ccccc32)c1=O
• InChI: InChI=1S/C35H33N3O8P2/c1-2-44-22-19-36-33(39)37(20-23-47(42)31-17-9-5-13-27(31)25-11-3-7-15-29(25)45-47)35(41)38(34(36)40)21-24-48(43)32-18-10-6-14-28(32)26-12-4-8-16-30(26)46-48/h3-18H,2,19-24H2,1H3
• InChIKey: IYKHJRMDTIZGSD-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 127.83 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.61
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 1-(2-ethoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione?

The IUPAC name of 1-(2-ethoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione (CID 59760164) is 1-(2-ethoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione.

What is the SMILES notation for 1-(2-ethoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione?

The canonical SMILES for 1-(2-ethoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione is CCOCCn1c(=O)n(CCP2(=O)Oc3ccccc3-c3ccccc32)c(=O)n(CCP2(=O)Oc3ccccc3-c3ccccc32)c1=O.

What is the InChIKey of 1-(2-ethoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione?

The InChIKey is IYKHJRMDTIZGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O8P2/c1-2-44-22-19-36-33(39)37(20-23-47(42)31-17-9-5-13-27(31)25-11-3-7-15-29(25)45-47)35(41)38(34(36)40)21-24-48(43)32-18-10-6-14-28(32)26-12-4-8-16-30(26)46-48/h3-18H,2,19-24H2,1H3.

What are the key properties of 1-(2-ethoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione?

1-(2-ethoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 685.61 g/mol, XLogP of 4.53, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-ethoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 59760164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).