1-methyl-3,5-bis[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

C74H67N9O19P4 — CID 59565888

IUPAC1-methyl-3,5-bis[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
SMILESCn1c(=O)n(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)c1=O
InChIInChI=1S/C74H67N9O19P4/c1-75-66(84)76(34-42-97-44-36-78-69(87)80(38-46-103(93)62-30-14-6-22-54(62)50-18-2-10-26-58(50)99-103)73(91)81(70(78)88)39-47-104(94)63-31-15-7-23-55(63)51-19-3-11-27-59(51)100-104)68(86)77(67(75)85)35-43-98-45-37-79-71(89)82(40-48-105(95)64-32-16-8-24-56(64)52-20-4-12-28-60(52)101-105)74(92)83(72(79)90)41-49-106(96)65-33-17-9-25-57(65)53-21-5-13-29-61(53)102-106/h2-33H,34-49H2,1H3
InChIKeyZGTXIAHXDHJGST-UHFFFAOYSA-N
MW1510.29 g/mol
LogP5.76
Rot. Bonds24

About 1-methyl-3,5-bis[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-methyl-3,5-bis[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 59565888) has the molecular formula C74H67N9O19P4 and a molecular weight of 1510.29 g/mol. Its IUPAC name is 1-methyl-3,5-bis[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-methyl-3,5-bis[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 CID59565888
Molecular FormulaC74H67N9O19P4
Molecular Weight1510.29 g/mol
Exact Mass1509.35
IUPAC Name1-methyl-3,5-bis[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
SMILESCn1c(=O)n(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)c1=O
InChIInChI=1S/C74H67N9O19P4/c1-75-66(84)76(34-42-97-44-36-78-69(87)80(38-46-103(93)62-30-14-6-22-54(62)50-18-2-10-26-58(50)99-103)73(91)81(70(78)88)39-47-104(94)63-31-15-7-23-55(63)51-19-3-11-27-59(51)100-104)68(86)77(67(75)85)35-43-98-45-37-79-71(89)82(40-48-105(95)64-32-16-8-24-56(64)52-20-4-12-28-60(52)101-105)74(92)83(72(79)90)41-49-106(96)65-33-17-9-25-57(65)53-21-5-13-29-61(53)102-106/h2-33H,34-49H2,1H3
InChIKeyZGTXIAHXDHJGST-UHFFFAOYSA-N
XLogP5.76
TPSA321.66 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001510.29
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

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-methyl-3,5-bis[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-methyl-3,5-bis[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 59565888) is 1-methyl-3,5-bis[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-methyl-3,5-bis[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-methyl-3,5-bis[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 Cn1c(=O)n(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)c1=O.
What is the InChIKey of 1-methyl-3,5-bis[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 ZGTXIAHXDHJGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H67N9O19P4/c1-75-66(84)76(34-42-97-44-36-78-69(87)80(38-46-103(93)62-30-14-6-22-54(62)50-18-2-10-26-58(50)99-103)73(91)81(70(78)88)39-47-104(94)63-31-15-7-23-55(63)51-19-3-11-27-59(51)100-104)68(86)77(67(75)85)35-43-98-45-37-79-71(89)82(40-48-105(95)64-32-16-8-24-56(64)52-20-4-12-28-60(52)101-105)74(92)83(72(79)90)41-49-106(96)65-33-17-9-25-57(65)53-21-5-13-29-61(53)102-106/h2-33H,34-49H2,1H3.
What are the key properties of 1-methyl-3,5-bis[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-methyl-3,5-bis[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 1510.29 g/mol, XLogP of 5.76, 24 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,5-bis[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 59565888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).