1,3,5-tris(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-1,3,5-triazinane-2,4,6-trione

C45H36N3O9P3 — CID 59488037

IUPAC1,3,5-tris(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCOP2Oc3ccccc3-c3ccccc32)c(=O)n(CCOP2Oc3ccccc3-c3ccccc32)c(=O)n1CCOP1Oc2ccccc2-c2ccccc21
InChIInChI=1S/C45H36N3O9P3/c49-43-46(25-28-52-58-40-22-10-4-16-34(40)31-13-1-7-19-37(31)55-58)44(50)48(27-30-54-60-42-24-12-6-18-36(42)33-15-3-9-21-39(33)57-60)45(51)47(43)26-29-53-59-41-23-11-5-17-35(41)32-14-2-8-20-38(32)56-59/h1-24H,25-30H2
InChIKeyDDUMNCJATCNEJB-UHFFFAOYSA-N
MW855.72 g/mol
LogP7.31
Rot. Bonds12

About 1,3,5-tris(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-1,3,5-triazinane-2,4,6-trione

1,3,5-tris(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 59488037) has the molecular formula C45H36N3O9P3 and a molecular weight of 855.72 g/mol. Its IUPAC name is 1,3,5-tris(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID59488037
Molecular FormulaC45H36N3O9P3
Molecular Weight855.72 g/mol
Exact Mass855.17
IUPAC Name1,3,5-tris(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCOP2Oc3ccccc3-c3ccccc32)c(=O)n(CCOP2Oc3ccccc3-c3ccccc32)c(=O)n1CCOP1Oc2ccccc2-c2ccccc21
InChIInChI=1S/C45H36N3O9P3/c49-43-46(25-28-52-58-40-22-10-4-16-34(40)31-13-1-7-19-37(31)55-58)44(50)48(27-30-54-60-42-24-12-6-18-36(42)33-15-3-9-21-39(33)57-60)45(51)47(43)26-29-53-59-41-23-11-5-17-35(41)32-14-2-8-20-38(32)56-59/h1-24H,25-30H2
InChIKeyDDUMNCJATCNEJB-UHFFFAOYSA-N
XLogP7.31
TPSA121.38 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.72
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-1,3,5-triazinane-2,4,6-trione (CID 59488037) is 1,3,5-tris(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-1,3,5-triazinane-2,4,6-trione is O=c1n(CCOP2Oc3ccccc3-c3ccccc32)c(=O)n(CCOP2Oc3ccccc3-c3ccccc32)c(=O)n1CCOP1Oc2ccccc2-c2ccccc21.
What is the InChIKey of 1,3,5-tris(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is DDUMNCJATCNEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36N3O9P3/c49-43-46(25-28-52-58-40-22-10-4-16-34(40)31-13-1-7-19-37(31)55-58)44(50)48(27-30-54-60-42-24-12-6-18-36(42)33-15-3-9-21-39(33)57-60)45(51)47(43)26-29-53-59-41-23-11-5-17-35(41)32-14-2-8-20-38(32)56-59/h1-24H,25-30H2.
What are the key properties of 1,3,5-tris(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 855.72 g/mol, XLogP of 7.31, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 59488037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).