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

C108H96N12O27P6 — CID 59565893

IUPAC1,3,5-tris[2-[2-[3,5-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCOCCn2c(=O)n(CCOP3Oc4ccccc4-c4ccccc43)c(=O)n(CCOP3Oc4ccccc4-c4ccccc43)c2=O)c(=O)n(CCOCCn2c(=O)n(CCOP3Oc4ccccc4-c4ccccc43)c(=O)n(CCOP3Oc4ccccc4-c4ccccc43)c2=O)c(=O)n1CCOCCn1c(=O)n(CCOP2Oc3ccccc3-c3ccccc32)c(=O)n(CCOP2Oc3ccccc3-c3ccccc32)c1=O
InChIInChI=1S/C108H96N12O27P6/c121-97-109(49-61-133-64-52-112-100(124)115(55-67-136-148-91-43-19-7-31-79(91)73-25-1-13-37-85(73)142-148)106(130)116(101(112)125)56-68-137-149-92-44-20-8-32-80(92)74-26-2-14-38-86(74)143-149)98(122)111(51-63-135-66-54-114-104(128)119(59-71-140-152-95-47-23-11-35-83(95)77-29-5-17-41-89(77)146-152)108(132)120(105(114)129)60-72-141-153-96-48-24-12-36-84(96)78-30-6-18-42-90(78)147-153)99(123)110(97)50-62-134-65-53-113-102(126)117(57-69-138-150-93-45-21-9-33-81(93)75-27-3-15-39-87(75)144-150)107(131)118(103(113)127)58-70-139-151-94-46-22-10-34-82(94)76-28-4-16-40-88(76)145-151/h1-48H,49-72H2
InChIKeyGLYNFFKDXKJXPX-UHFFFAOYSA-N
MW2179.86 g/mol
LogP10.06
Rot. Bonds42

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

1,3,5-tris[2-[2-[3,5-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 59565893) has the molecular formula C108H96N12O27P6 and a molecular weight of 2179.86 g/mol. Its IUPAC name is 1,3,5-tris[2-[2-[3,5-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris[2-[2-[3,5-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID59565893
Molecular FormulaC108H96N12O27P6
Molecular Weight2179.86 g/mol
Exact Mass2178.49
IUPAC Name1,3,5-tris[2-[2-[3,5-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCOCCn2c(=O)n(CCOP3Oc4ccccc4-c4ccccc43)c(=O)n(CCOP3Oc4ccccc4-c4ccccc43)c2=O)c(=O)n(CCOCCn2c(=O)n(CCOP3Oc4ccccc4-c4ccccc43)c(=O)n(CCOP3Oc4ccccc4-c4ccccc43)c2=O)c(=O)n1CCOCCn1c(=O)n(CCOP2Oc3ccccc3-c3ccccc32)c(=O)n(CCOP2Oc3ccccc3-c3ccccc32)c1=O
InChIInChI=1S/C108H96N12O27P6/c121-97-109(49-61-133-64-52-112-100(124)115(55-67-136-148-91-43-19-7-31-79(91)73-25-1-13-37-85(73)142-148)106(130)116(101(112)125)56-68-137-149-92-44-20-8-32-80(92)74-26-2-14-38-86(74)143-149)98(122)111(51-63-135-66-54-114-104(128)119(59-71-140-152-95-47-23-11-35-83(95)77-29-5-17-41-89(77)146-152)108(132)120(105(114)129)60-72-141-153-96-48-24-12-36-84(96)78-30-6-18-42-90(78)147-153)99(123)110(97)50-62-134-65-53-113-102(126)117(57-69-138-150-93-45-21-9-33-81(93)75-27-3-15-39-87(75)144-150)107(131)118(103(113)127)58-70-139-151-94-46-22-10-34-82(94)76-28-4-16-40-88(76)145-151/h1-48H,49-72H2
InChIKeyGLYNFFKDXKJXPX-UHFFFAOYSA-N
XLogP10.06
TPSA402.45 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds42
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002179.86
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[2-[2-[3,5-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris[2-[2-[3,5-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione (CID 59565893) is 1,3,5-tris[2-[2-[3,5-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris[2-[2-[3,5-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris[2-[2-[3,5-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione is O=c1n(CCOCCn2c(=O)n(CCOP3Oc4ccccc4-c4ccccc43)c(=O)n(CCOP3Oc4ccccc4-c4ccccc43)c2=O)c(=O)n(CCOCCn2c(=O)n(CCOP3Oc4ccccc4-c4ccccc43)c(=O)n(CCOP3Oc4ccccc4-c4ccccc43)c2=O)c(=O)n1CCOCCn1c(=O)n(CCOP2Oc3ccccc3-c3ccccc32)c(=O)n(CCOP2Oc3ccccc3-c3ccccc32)c1=O.
What is the InChIKey of 1,3,5-tris[2-[2-[3,5-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is GLYNFFKDXKJXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H96N12O27P6/c121-97-109(49-61-133-64-52-112-100(124)115(55-67-136-148-91-43-19-7-31-79(91)73-25-1-13-37-85(73)142-148)106(130)116(101(112)125)56-68-137-149-92-44-20-8-32-80(92)74-26-2-14-38-86(74)143-149)98(122)111(51-63-135-66-54-114-104(128)119(59-71-140-152-95-47-23-11-35-83(95)77-29-5-17-41-89(77)146-152)108(132)120(105(114)129)60-72-141-153-96-48-24-12-36-84(96)78-30-6-18-42-90(78)147-153)99(123)110(97)50-62-134-65-53-113-102(126)117(57-69-138-150-93-45-21-9-33-81(93)75-27-3-15-39-87(75)144-150)107(131)118(103(113)127)58-70-139-151-94-46-22-10-34-82(94)76-28-4-16-40-88(76)145-151/h1-48H,49-72H2.
What are the key properties of 1,3,5-tris[2-[2-[3,5-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris[2-[2-[3,5-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 2179.86 g/mol, XLogP of 10.06, 42 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[2-[2-[3,5-bis(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 59565893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).