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

C66H56N6O15P4 — CID 59565887

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

1,3-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-5-[2-[2-[2,4,6-trioxo-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 59565887) has the molecular formula C66H56N6O15P4 and a molecular weight of 1297.10 g/mol. Its IUPAC name is 1,3-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-5-[2-[2-[2,4,6-trioxo-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1,3-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-5-[2-[2-[2,4,6-trioxo-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
• PubChem CID: 59565887
• Molecular Formula: C66H56N6O15P4
• Molecular Weight: 1297.10 g/mol
• Exact Mass: 1296.28
• IUPAC Name: 1,3-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-5-[2-[2-[2,4,6-trioxo-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
• SMILES: O=c1n(CCOCCn2c(=O)n(CCP3(=O)Oc4ccccc4-c4ccccc43)c(=O)n(CCP3(=O)Oc4ccccc4-c4ccccc43)c2=O)c(=O)n(CCP2(=O)Oc3ccccc3-c3ccccc32)c(=O)n1CCP1(=O)Oc2ccccc2-c2ccccc21
• InChI: InChI=1S/C66H56N6O15P4/c73-61-67(62(74)70(36-42-89(80)58-30-14-6-22-50(58)46-18-2-10-26-54(46)85-89)65(77)69(61)35-41-88(79)57-29-13-5-21-49(57)45-17-1-9-25-53(45)84-88)33-39-83-40-34-68-63(75)71(37-43-90(81)59-31-15-7-23-51(59)47-19-3-11-27-55(47)86-90)66(78)72(64(68)76)38-44-91(82)60-32-16-8-24-52(60)48-20-4-12-28-56(48)87-91/h1-32H,33-44H2
• InChIKey: WTMUHAXBBNDSLV-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 246.43 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.10
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

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

The IUPAC name of 1,3-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-5-[2-[2-[2,4,6-trioxo-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione (CID 59565887) is 1,3-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-5-[2-[2-[2,4,6-trioxo-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione.

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

The canonical SMILES for 1,3-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-5-[2-[2-[2,4,6-trioxo-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione is O=c1n(CCOCCn2c(=O)n(CCP3(=O)Oc4ccccc4-c4ccccc43)c(=O)n(CCP3(=O)Oc4ccccc4-c4ccccc43)c2=O)c(=O)n(CCP2(=O)Oc3ccccc3-c3ccccc32)c(=O)n1CCP1(=O)Oc2ccccc2-c2ccccc21.

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

The InChIKey is WTMUHAXBBNDSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H56N6O15P4/c73-61-67(62(74)70(36-42-89(80)58-30-14-6-22-50(58)46-18-2-10-26-54(46)85-89)65(77)69(61)35-41-88(79)57-29-13-5-21-49(57)45-17-1-9-25-53(45)84-88)33-39-83-40-34-68-63(75)71(37-43-90(81)59-31-15-7-23-51(59)47-19-3-11-27-55(47)86-90)66(78)72(64(68)76)38-44-91(82)60-32-16-8-24-52(60)48-20-4-12-28-56(48)87-91/h1-32H,33-44H2.

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

1,3-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-5-[2-[2-[2,4,6-trioxo-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 1297.10 g/mol, XLogP of 8.03, 18 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-5-[2-[2-[2,4,6-trioxo-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 59565887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).