1,3,5-tris[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

C108H96N12O27P6 — CID 59760163

IUPAC1,3,5-tris[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
SMILESO=c1n(CCOCCn2c(=O)n(CCP3(=O)Oc4ccccc4-c4ccccc43)c(=O)n(CCP3(=O)Oc4ccccc4-c4ccccc43)c2=O)c(=O)n(CCOCCn2c(=O)n(CCP3(=O)Oc4ccccc4-c4ccccc43)c(=O)n(CCP3(=O)Oc4ccccc4-c4ccccc43)c2=O)c(=O)n1CCOCCn1c(=O)n(CCP2(=O)Oc3ccccc3-c3ccccc32)c(=O)n(CCP2(=O)Oc3ccccc3-c3ccccc32)c1=O
InChIInChI=1S/C108H96N12O27P6/c121-97-109(49-61-139-64-52-112-100(124)115(55-67-148(133)91-43-19-7-31-79(91)73-25-1-13-37-85(73)142-148)106(130)116(101(112)125)56-68-149(134)92-44-20-8-32-80(92)74-26-2-14-38-86(74)143-149)98(122)111(51-63-141-66-54-114-104(128)119(59-71-152(137)95-47-23-11-35-83(95)77-29-5-17-41-89(77)146-152)108(132)120(105(114)129)60-72-153(138)96-48-24-12-36-84(96)78-30-6-18-42-90(78)147-153)99(123)110(97)50-62-140-65-53-113-102(126)117(57-69-150(135)93-45-21-9-33-81(93)75-27-3-15-39-87(75)144-150)107(131)118(103(113)127)58-70-151(136)94-46-22-10-34-82(94)76-28-4-16-40-88(76)145-151/h1-48H,49-72H2
InChIKeyYGMBTQZSGVZIRB-UHFFFAOYSA-N
MW2179.86 g/mol
LogP9.76
Rot. Bonds36

About 1,3,5-tris[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

1,3,5-tris[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 59760163) has the molecular formula C108H96N12O27P6 and a molecular weight of 2179.86 g/mol. Its IUPAC name is 1,3,5-tris[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 Name1,3,5-tris[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 CID59760163
Molecular FormulaC108H96N12O27P6
Molecular Weight2179.86 g/mol
Exact Mass2178.49
IUPAC Name1,3,5-tris[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
SMILESO=c1n(CCOCCn2c(=O)n(CCP3(=O)Oc4ccccc4-c4ccccc43)c(=O)n(CCP3(=O)Oc4ccccc4-c4ccccc43)c2=O)c(=O)n(CCOCCn2c(=O)n(CCP3(=O)Oc4ccccc4-c4ccccc43)c(=O)n(CCP3(=O)Oc4ccccc4-c4ccccc43)c2=O)c(=O)n1CCOCCn1c(=O)n(CCP2(=O)Oc3ccccc3-c3ccccc32)c(=O)n(CCP2(=O)Oc3ccccc3-c3ccccc32)c1=O
InChIInChI=1S/C108H96N12O27P6/c121-97-109(49-61-139-64-52-112-100(124)115(55-67-148(133)91-43-19-7-31-79(91)73-25-1-13-37-85(73)142-148)106(130)116(101(112)125)56-68-149(134)92-44-20-8-32-80(92)74-26-2-14-38-86(74)143-149)98(122)111(51-63-141-66-54-114-104(128)119(59-71-152(137)95-47-23-11-35-83(95)77-29-5-17-41-89(77)146-152)108(132)120(105(114)129)60-72-153(138)96-48-24-12-36-84(96)78-30-6-18-42-90(78)147-153)99(123)110(97)50-62-140-65-53-113-102(126)117(57-69-150(135)93-45-21-9-33-81(93)75-27-3-15-39-87(75)144-150)107(131)118(103(113)127)58-70-151(136)94-46-22-10-34-82(94)76-28-4-16-40-88(76)145-151/h1-48H,49-72H2
InChIKeyYGMBTQZSGVZIRB-UHFFFAOYSA-N
XLogP9.76
TPSA449.49 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds36
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002179.86
LogP ≤ 59.76
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'}

Analyze 1,3,5-tris[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[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 1,3,5-tris[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 59760163) is 1,3,5-tris[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 1,3,5-tris[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 1,3,5-tris[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(CCOCCn2c(=O)n(CCP3(=O)Oc4ccccc4-c4ccccc43)c(=O)n(CCP3(=O)Oc4ccccc4-c4ccccc43)c2=O)c(=O)n1CCOCCn1c(=O)n(CCP2(=O)Oc3ccccc3-c3ccccc32)c(=O)n(CCP2(=O)Oc3ccccc3-c3ccccc32)c1=O.
What is the InChIKey of 1,3,5-tris[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 YGMBTQZSGVZIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H96N12O27P6/c121-97-109(49-61-139-64-52-112-100(124)115(55-67-148(133)91-43-19-7-31-79(91)73-25-1-13-37-85(73)142-148)106(130)116(101(112)125)56-68-149(134)92-44-20-8-32-80(92)74-26-2-14-38-86(74)143-149)98(122)111(51-63-141-66-54-114-104(128)119(59-71-152(137)95-47-23-11-35-83(95)77-29-5-17-41-89(77)146-152)108(132)120(105(114)129)60-72-153(138)96-48-24-12-36-84(96)78-30-6-18-42-90(78)147-153)99(123)110(97)50-62-140-65-53-113-102(126)117(57-69-150(135)93-45-21-9-33-81(93)75-27-3-15-39-87(75)144-150)107(131)118(103(113)127)58-70-151(136)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-[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?
1,3,5-tris[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 2179.86 g/mol, XLogP of 9.76, 36 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-[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 59760163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).